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Journal articles on the topic 'Acid-amide System - Crystal Structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 6 September 2023

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1

Palanisamy, Vasanthi, Palash Sanphui, Muthuramalingam Prakash, and Vladimir Chernyshev. "Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study." Acta Crystallographica Section C Structural Chemistry 75, no. 8 (2019): 1102–17. http://dx.doi.org/10.1107/s2053229619008829.

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Lesinurad (systematic name: 2-{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid, C17H14BrN3O2S) is a selective uric acid reabsorption inhibitor related to gout, which exhibits poor aqueous solubility. High-throughput solid-form screening was performed to screen for new solid forms with improved pharmaceutically relevant properties. During polymorph screening, we obtained two solvates with methanol (CH3OH) and ethanol (C2H5OH). Binary systems with caffeine (systematic name: 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, C8H10N4O2) and nicotinamide (C6H6N2O)

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2

DELGADO, G. E., L. M. BELANDRIA, M. GUILLEN, A. J. MORA, and L. E. SEIJAS. "STRUCTURAL CHARACTERIZATION OF 2-AMINO-2-OXOACETIC ACID BY X-RAY POWDER DIFFRACTION AND QUANTUM CHEMISTRY." Periódico Tchê Química 16, no. 33 (2019): 516–23. http://dx.doi.org/10.52571/ptq.v16.n33.2019.531_periodico33_pgs_516_523.pdf.

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2-amino-2-oxoacetic acid, carbamoyl formic acid, or oxamic acid is an active pharmaceutical ingredient (API) of great importance mainly because is an inhibitor of lactic dehydrogenase (LDH). It acts as an inhibitor to the metabolic pathways of the tumor cells and exhibited significant anticancer activity against nasopharyngeal carcinoma (NPC) cells in vitro and can be considered as a potential drug for the treatment of type 2 diabetes. Also, this compound could be used as a building block in the design of supramolecular architectures based on hydrogen bonds through the complimentary hydrogen-b

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3

Smith, Graham, and Urs D. Wermuth. "4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–2-nitrobenzoic acid (1/1)." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (2013): o234. http://dx.doi.org/10.1107/s1600536813000779.

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In the asymmetric unit of the title co-crystal, C12H14N4O2S·C7H5NO4, the sulfamethazine and 2-nitrobenzoic acid molecules form a heterodimer through intermolecular amide–carboxylic acid N—H...O and carboxylic acid–pyrimidine O—H...N hydrogen-bond pairs, giving a cyclic motif [graph setR22(8)]. The dihedral angle between the two aromatic ring systems in the sulfamethazine molecule is 88.96 (18)° and the nitro group of the acid is 50% rotationally disordered. Secondary aniline N—H...Osulfonehydrogen-bonding associations give a two-dimensional structure lying parallel to theabplane.

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4

Rychlewska, Urszula, Agnieszka Szarecka, Jacek Rychlewski та Rafał Motała. "A mediated hydrogen bond in an α-hydroxycarboxyl group: X-ray structure of (R,R)-N-methyltartramic acid monohydrate and an ab initio study of model systems". Acta Crystallographica Section B Structural Science 55, № 4 (1999): 617–25. http://dx.doi.org/10.1107/s0108768199005091.

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The crystal structure of (R,R)-N-methyltartramic acid monohydrate is presented and compared with that of the parent compound, (R,R)-tartaric acid. Despite some conformational differences between the two molecules the packing is very similar, as it is dictated by the carboxyl rather than the amide function. Particular attention is paid to a mediated three-centre hydrogen bond as one of the packing motifs involving the α-hydroxycarboxyl moiety. The stability and geometry of such structures in the gas phase and in solution are examined via theoretical ab initio methods using the RHF/6-311++G** an

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5

Arkhipov, Sergey G., Evgeniy A. Losev, and Elena V. Boldyreva. "New 1:1 and 2:1 salts in the `DL-norvaline–maleic acid' system as an example of assembling various crystal structures from similar supramolecular building blocks." Acta Crystallographica Section C Structural Chemistry 73, no. 1 (2017): 13–19. http://dx.doi.org/10.1107/s2053229616018271.

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Molecular salts and cocrystals of amino acids have potential applications as molecular materials with nonlinear optical, ferroelectric, piezoelectric, and other various target physical properties. The wide choice of amino acids and coformers makes it possible to design various crystal structures. The amino acid–maleic acid system provides a perfect example of a rich variety of crystal structures with different stoichiometries, symmetries and packing motifs built from the molecular building blocks, which are either exactly the same, or differ merely by protonation or as optical isomers. The pre

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6

Plutenko, Maksym O., Matti Haukka, Alina O. Husak, Turganbay S. Iskenderov та Nurullo U. Mulloev. "Crystal structure and Hirshfeld surface analysis of poly[[bis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium] 4.8-hydrate]". Acta Crystallographica Section E Crystallographic Communications 77, № 3 (2021): 298–304. http://dx.doi.org/10.1107/s205698902100205x.

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The title compound, {[K4Ni2(C7H6N4O7)2]·4.8H2O} n , was obtained as a result of a template reaction between oxalohydrazidehydroxamic acid, formaldehyde and nickel(II) nitrate followed by partial hydrolysis of the formed intermediate. The two independent [Ni(C7H6N4O7)]2– complex anions exhibit pseudo-C S symmetry and consist of an almost planar metal-containing fragment and a 1,3,5-oxadiazinane ring with a chair conformation disposed nearly perpendicularly with respect to the former. The central NiII atom has a square-planar N2O2 coordination arrangement formed by two amide N and two carboxylat

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7

Sanphui, Palash, Lalit Rajput, Shanmukha Prasad Gopi, and Gautam R. Desiraju. "New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, no. 3 (2016): 291–300. http://dx.doi.org/10.1107/s2052520616003607.

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Erlotinib is a BCS (biopharmaceutical classification system) class II drug used for the treatment of non-small cell lung cancer. There is an urgent need to obtain new solid forms of higher solubility to improve the bioavailability of the API (active pharmaceutical ingredient). In this context, cocrystals with urea, succinic acid, and glutaric acid and salts with maleic acid, adipic acid, and saccharin were preparedviawet granulation and solution crystallizations. Crystal structures of the free base (Z′ = 2), cocrystals of erlotinib–urea (1:1), erlotinib–succinic acid monohydrate (1:1:1), erlot

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8

Swamy, R. Ranga, Ramakrishna Gowda, K. V. Arjuna Gowda, and Mahantesha Basanagouda. "Crystal structure of 7,8-benzocoumarin-4-acetic acid." Acta Crystallographica Section E Crystallographic Communications 71, no. 8 (2015): o617—o618. http://dx.doi.org/10.1107/s2056989015014103.

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The fused-ring system in the title compound [systematic name: 2-(2-oxo-2H-benzo[h]chromen-4-yl)acetic acid], C15H10O4, is almost planar (r.m.s. deviation = 0.031 Å) and the Car—C—C=O (ar = aromatic) torsion angle for the side chain is −134.4 (3)°. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating [100]C(8) chains, where the acceptor atom is the exocyclic O atom of the fused-ring system. The packing is consolidated by a very weak C—H...O hydrogen bond to the same acceptor atom. Together, these interactions lead to undulating (001) layers in the crystal.

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9

Yadrykhins'ky, Vladyslav, Charis Georgiou, and Ruth Brenk. "Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics." F1000Research 10 (January 10, 2022): 1102. http://dx.doi.org/10.12688/f1000research.74018.2.

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Background: FabB (3-oxoacyl-[acyl-carrier-protein] synthase 1) is part of the fatty acid synthesis II pathway found in bacteria and a potential target for antibiotics. The enzyme catalyses the Claisen condensation of malonyl-ACP (acyl carrier protein) with acyl-ACP via an acyl-enzyme intermediate. Here, we report the crystal structure of the intermediate-mimicking Pseudomonas aeruginosa FabB (PaFabB) C161A variant. Methods: His-tagged PaFabB C161A was expressed in E. coli Rosetta DE3 pLysS cells, cleaved by TEV protease and purified using affinity and size exclusion chromatography. Commercial

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10

Heimgert, Jaqueline, Florian Morsbach, Martin Kleinschmidt, and Guido J. Reiss. "Synthesis, Structural Characterization, Conformational and Topological Classification of Different Salts in the 2,2-Dimethylpropane-1,3-diamine/HCl/H2O-System." Solids 3, no. 3 (2022): 385–96. http://dx.doi.org/10.3390/solids3030027.

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The reaction of 2,2-dimethylpropane-1,3-diamine (dmpn) with an excess of concentrated aqueous hydrochloric acid yielded colorless crystals of 2,2-dimethylpropane-1,3-diaminium dichloride, dmpnH2Cl2 (1), in addition to small amounts of a monohydrate, dmpnH2Cl2∙H2O (2). The compounds were studied via X-ray crystallography, IR and Raman spectroscopy, NMR spectroscopy and thermal analysis. Single crystal structure determinations on 1 and 2 showed that dmpnH2Cl2 exists in two polymorphic forms, 1a and 1b. The crystal structure of 1b showed to be much more complex than that of 1a. In the crystal str

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11

Ramon, Gaelle, Kate Davies та Luigi Nassimbeni. "'Uncertainty' region of acid-base ΔpKa: Salt versus co-crystal formation". Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C558. http://dx.doi.org/10.1107/s2053273314094418.

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The hydrogen bond is a very important interaction which demonstrates a wide variety in strength and shape and can be held as the central point in the crystal engineering process of a great number of compounds. In the formation of salts versus co-crystals, pH control is necessary in order to obtain one form or the other. In the pharmaceutical industry which is actively developing Active Pharmaceutical Ingredients (APIs) with desirable properties, such consideration is of major concern. In 2012, Cruz-Cabeza[1] carried out a survey of over 6 000 structures and found a linear relationship between

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12

Yadrykhins'ky, Vladyslav, Charis Georgiou, and Ruth Brenk. "Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics." F1000Research 10 (November 1, 2021): 1102. http://dx.doi.org/10.12688/f1000research.74018.1.

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Background: FabB (3-oxoacyl-[acyl-carrier-protein] synthase 1) is part of the fatty acid synthesis II pathway found in bacteria and a potential target for antibiotics. The enzyme catalyses the Claisen condensation of malonyl-ACP (acyl carrier protein) with acyl-ACP via an acyl intermediate. Here, we report the crystal structure of the intermediate-mimicking Pseudomonas aeruginosa FabB (PaFabB) C161A variant. Methods: His-tagged PaFabB C161A was expressed in E.coli Rosetta DE3 pLysS cells, cleaved by TEV protease and purified using affinity and size exclusion chromatography. Commercial screens

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13

Chan, T. H., A. Ali, J. F. Britten, A. W. Thomas, G. M. Strunz, and A. Salonius. "The crystal structure of 1,2-dibenzoyl-1-tert-butylhydrazine, a nonsteroidal ecdysone agonist, and its effects on spruce budworm (Choristoneurafumiferana)." Canadian Journal of Chemistry 68, no. 7 (1990): 1178–81. http://dx.doi.org/10.1139/v90-181.

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The crystal structure of 1,2-dibenzoyl-1-tert-butylhydrazine (1), a nonsteroidal ecdysone agonist, has been established by direct methods and refined to a final R value of 0.038 for 2502 observed reflections. The crystals belong to the monoclinic system, a = 10.5114(7), b = 31.557(3), c = 11.1578(8) Å, β = 113.210(6)°, and the space group is P21/n. The N—N bond in 1 was found to adopt a gauche conformation with a dihedral angle of −71.8° or −58.1°. The two amide functions adopt different planar conformations. The compound is found to have a potent effect on the development of spruce budworm (C

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14

Deepa, B., and P. Philominathan. "Optical, mechanical and thermal behaviors of Nitrilotriacetic acid single crystal." International Journal of Modern Physics B 31, no. 28 (2017): 1750200. http://dx.doi.org/10.1142/s0217979217502009.

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An organic nonlinear single crystal of Nitrilotriacetic acid (NTAA) was grown for the first time by employing a simple slow evaporation technique. Single crystal X-ray diffraction (XRD) analysis reveals that the grown crystal belongs to the monoclinic system with noncentrosymmetric space group [Formula: see text]. Fourier transform infrared (FTIR) spectral study ascertains the presence of functional groups in NTAA. The molecular structure of the grown crystal was confirmed by Nuclear Magnetic Resonance (NMR) spectral analysis. The optical parameters such as transmittance, absorption coefficien

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15

Seaton, Colin, Tasnim Munshi, and Ian Scowen. "Interplay of Packing, Proton Transfer and Hydrogen Bonding on Crystal Properties." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1022. http://dx.doi.org/10.1107/s2053273314089773.

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The designed creation of crystalline materials with desired physical properties is a key objective of crystal engineering. Currently the development of multi-component crystals such as salts and co-crystals as a route for the modification of physicochemical properties has been a major focus within the field. However, while the creation of such materials has been repeatedly demonstrated, understanding the structure-property relationships between the component molecules and the final crystal form is great challenge, so limiting the ability to design new materials. Controlling the proton transfer

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16

Yang, Qiu Li, Xin Ran Guan, Xiao Na Xie, Shao Wei Wei, and Yi Wen Fang. "Synthesis and Application of the Three-Component Lyotropic Liquid Crystal." Advanced Materials Research 1095 (March 2015): 371–76. http://dx.doi.org/10.4028/www.scientific.net/amr.1095.371.

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This paper focused on synthesizing the surfactant lyotropic liquid crystals (LLCs) through mixing the coconut diethanol amide (6501), primary alcobol ethoxylate (AEO9) and water. The LLCs phases formed in the ternary system are thoroughly investigated by polarized optical microscopy (POM). The obtained LLCs were characterized by XRD and SEM in order to analysis the texture, structure and the transformation. In addition, the LLCs have been applied in the preparation of TiO2nanoparticles in our research. The obtained TiO2powder were characterized by XRD and SEM, more importantly, the results sho

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17

Colognesi, Daniele, Antonino Pietropaolo, Aníbal Javier Ramírez-Cuesta, Michele Catti, Angelo Claudio Nale, and Marco Zoppi. "Proton Vibrations in Lithium Imide and Amide Studied through Incoherent Inelastic Neutron Scattering." Advances in Science and Technology 72 (October 2010): 158–63. http://dx.doi.org/10.4028/www.scientific.net/ast.72.158.

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Lithium imide (Li2NH) and amide (LiNH2) belong to the Li-H-N system, which has been recently considered for on-board hydrogen storage applications. However the imide low-temperature crystal structure is still highly controversial, with at least six options compatible with the diffraction experimental findings. A complementary study on low-temperature Li2NH and LiNH2 has been recently accomplished by the authors using neutron spectroscopy (with energy transfer in the 3-500 meV range). The rationale of these measurements was that crystal structures (especially their proton arrangements) affect i

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18

Mijajlovic, Marina Z., Milos V. Nikolic, Dusan Lj Tomovic, et al. "Synthesis and Characterization of Platinum (IV) complexes with S-alkyl Derivatives of Thiosalicylic Acid and the Crystal Structure of the S-butyl Derivative of Thiosalicylic Acid." Serbian Journal of Experimental and Clinical Research 18, no. 3 (2017): 195–201. http://dx.doi.org/10.1515/sjecr-2016-0094.

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Abstract New platinum(IV)-complexes with S-alkyl derivatives of thiosalicylic acid (alkyl = benzyl-(L1), methyl-(L2), ethyl-(L3), propyl-(L4), butyl-(L5)) have been synthesized and characterized by microanalysis, infrared spectroscopy, and 1H and 13C NMR spectroscopy. Th e bidentate S,O ligand precursor, the S-butyl derivative of thiosalicylic acid (S-bu-thiosal), was prepared, and its crystal structure was determined. Single crystals suitable for X-ray measurements were obtained by slow crystallization from a DMSO-water system. S-bu-thiosal crystallized in a P21/c space group of a monoclinic

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19

Pažout, Richard, Jiři´ Sejkora, Jaroslav Maixner, Michal Dušek, and Jaromír Tvrdý. "Refikite from Krásno, Czech Republic: a crystal-and molecular-structure study." Mineralogical Magazine 79, no. 1 (2015): 59–70. http://dx.doi.org/10.1180/minmag.2015.079.1.06.

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AbstractThe crystal structure of the organic mineral refikite has been determined. The mineral was found in joints in bark and wood from pine trees in the 'V Borkách' peat deposit near the town of Krásno, Slavkovský les Mountains, western Bohemia, Czech Republic. It forms white to light-yellow polycrystalline crusts or randomly intergrown, transparent, colourless, very thin, acicular crystals up to 0.2–0.5 mm long. Sometimes, colourless-to-white elongated prismatic crystals up to 1–1.5 mm in size were encountered. The mineral is soft (Mohs hardness ∼1) and very brittle, with an uneven fracture

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20

Radha, G. K., Mahesha, S. Naveen, N. K. Lokanath, and P. A. Suchetan. "A Failed Cocrystallization Attempt Resulted in Novel First Polymorphic Structure: Crystal Structure and Hirshfeld Surface Analysis of the Polymorph of 4-Oxo-4-(pyridin-2-ylamino)butanoic Acid." Asian Journal of Chemistry 35, no. 5 (2023): 1146–52. http://dx.doi.org/10.14233/ajchem.2023.27709.

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An attempt to cocrystallize 4-oxo-4-(pyridin-2-ylamino)butanoic acid (APS) with adipic acid in the ratio 1:1 was made. Solvent assisted grinding followed by solvent evaporation technique using ethanol as solvent yielded single crystals. Single crystal X-ray diffraction (SCXRD) studies of the obtained crystals showed that an attempt to obtain cocrystals has failed and instead has yielded a novel and very first polymorphic structure of APS (1). Compound 1 crystallizes with one molecule in the asymmetric unit in monoclinic P21/n system, whereas, the earlier reported polymorph, 2, crystallizes in

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21

Sharma, Varun, Bubun Banerjee, Aditi Sharma, and Vivek Kumar Gupta. "Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking studies of DMSO/H2O solvate of 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione." European Journal of Chemistry 12, no. 4 (2021): 382–88. http://dx.doi.org/10.5155/eurjchem.12.4.382-388.2141.

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The title compound, 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione was synthesized via one-pot pseudo three-component reaction between one equivalent of 5-chloroisatin and two equivalents of 4-hydroxycoumarin using mandelic acid as catalyst in aqueous ethanol at 110 °C. The synthesized compound was characterized by FT-IR, 1H NMR, and HRMS techniques. Single crystals were grown for crystal structure determination by using single X-ray crystallography technique. It was found that the crystals are triclinic with space group P-1 and Z = 1. The crystal structure was solv

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22

Refat, Moamen S., Hossam A. Saad, Mohamed Y. El-Sayed, Abdel Majid A. Adam, Okan Zafer Yeşilel, and Murat Taş. "Supramolecular Arrangement in Styphnic Acid and Naphthalene-1,4-diol (1 : 1) through a Novel Synthetic Rote for Styphnic Acid." Journal of Chemistry 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/107515.

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The chemical preparation and crystal structure of styphnic acid and naphthalene-1,4-diol (1 : 1) (I) have been reported. The compound crystallizes in the orthorhombic system in space group Pnma and cell parametersa=6.6712(2),b=16.8267(7),c=13.6450(5) ÅandV=1531.71(10) Å3, andZ=4. Crystal structure has been determined and refined toR=0.0576. The crystal structure of I, the asymmetric unit, contains C6H2N3O7, C10H7O, and it is a half portion of both styphnic acid and naphthalene-1,4-diol. The O1–H1⋯O2 intramolecular hydrogen bond was found between the O–H and a nitro group in the styphnic acid u

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23

Pershina, Elizaveta A., Dmitry I. Pavlov, Nikita P. Burlutskiy, and Andrei S. Potapov. "Bis(pyrazol-1-yl)methane-4,4′-dicarboxylic Acid." Molbank 2021, no. 4 (2021): M1298. http://dx.doi.org/10.3390/m1298.

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The molecular structure of bis(pyrazol-1-yl)methane-4,4′-dicarboxylic acid (H2bpmdc) was determined by single crystal X-Ray diffraction analysis. The compound crystallizes in a monoclinic crystal system; the unit cell contains four formula units. The molecules of H2bpmdc are linked into zig-zag chains by intermolecular carboxyl–carboxyl hydrogen bonds. Other types of supramolecular interactions, namely, CH···N and CH···O short contacts, CH–π interactions and carbonyl–carbonyl interactions were detected in the crystal structure.

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Roman, Maren, Annett Kaeding-Koppers, and Peter Zugenmaier. "Mixed-dimer formation in binary systems of 4-substituted benzoic acids and structure considerations." Canadian Journal of Chemistry 86, no. 6 (2008): 525–32. http://dx.doi.org/10.1139/v08-008.

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The phase behavior of binary systems of 4-substituted benzoic acids is governed by the formation of mixed dimers. This study was conducted to determine the effect of the components’ structural difference on mixed-dimer formation in crystalline and liquid-crystalline phases. The phase diagrams of two systems, with 4-[(S)-(–)-2-methylbutoxy]benzoic acid (MBOBA) as one component and 4-(hex-5-enoxy)benzoic acid (HOBA) and 4-(dec-9-enoxy)benzoic acid (DOBA), respectively, as the second component, were determined by differential scanning calorimetry, polarized-light microscopy, and X-ray diffraction

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Císařová, Ivana, Jana Podlahová, and Jaroslav Podlaha. "Crystal Structure of the Adduct Hexahydroxotelluric Acid-Disodium Ethylenediaminetetraacetate-Water (1/1/2)." Collection of Czechoslovak Chemical Communications 60, no. 5 (1995): 820–28. http://dx.doi.org/10.1135/cccc19950820.

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The title compound crystallizes in the form of racemic twins of hexagonal symmetry from slightly acidic aqueous solutions containing H6TeO6 and Na2H2edta in a broad range of molar ratios. The crystals are of excellent quality and high diffraction power, thus enabling the structure determination with a precission not routinely attainable by conventional single crystal X-ray diffraction (R = 0.015 at room temperature). The building units of the structure, held together by a system of hydrogen bonds, are the octahedral Te(OH)6 molecule, the H2edta2- anion with protonated nitrogens, two water mole

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26

Anjalin, F. Mary, N. Kanagathara, M. K. Marchewka, and T. Srinivasan. "Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate." Asian Journal of Chemistry 31, no. 4 (2019): 860–72. http://dx.doi.org/10.14233/ajchem.2019.21839.

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The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature. Single crystal XRD study has been carried out to study the structural properties of the grown crystal and it reveals that the crystal crystallizes in the monoclinic system with centrosymmetric space group P2(1)/n. Room temperature powder infrared and Raman spectra of the aniline malonic a

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DELGADO, Gerson E., Lusbely BELANDRIA, Asiloé J. MORA, Julia BRUNO-COLMENÁREZ, and Gustavo MARROQUÍN. "SYNTHESIS AND STRUCTURAL CHARACTERIZATION OF THE 1:1 PROTON TRANSFER SALT OF MALONIC ACID WITH P-CHLOROANILINE." Periódico Tchê Química 14, no. 28 (2017): 66–71. http://dx.doi.org/10.52571/ptq.v14.n28.2017.66_periodico28_pgs_66_71.pdf.

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The design of multicomponent crystals offers a means to modify the physicochemical properties of crystals without altering the chemical properties of a particular molecule. In this study, a multicomponent crystal, the salt of malonic acid with p-chloroaniline, was synthetized and structurally characterized. The title compound wasprepared by grinding in an agate mortar, and its structure was studied by powder and single-crystal X-ray diffraction. This compound crystallize in the monoclinic system with space group P21/c, Z = 4, and unit cell parameters a = 12.9776(7)Å, b = 9.2308(5)Å, c = 8.5170

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Izatulina, Alina R., Vladislav V. Gurzhiy, Maria G. Krzhizhanovskaya, Nikita V. Chukanov, and Taras L. Panikorovskii. "Thermal Behavior and Phase Transition of Uric Acid and Its Dihydrate Form, the Common Biominerals Uricite and Tinnunculite." Minerals 9, no. 6 (2019): 373. http://dx.doi.org/10.3390/min9060373.

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Single crystals and powder samples of uric acid and uric acid dihydrate, known as uricite and tinnunculite biominerals, were extracted from renal stones and studied using single-crystal and powder X-ray diffraction (SC and PXRD) at various temperatures, as well as IR spectroscopy. The results of high-temperature PXRD experiments revealed that the structure of uricite is stable up to 380 °C, and then it loses crystallinity. The crystal structure of tinnunculite is relatively stable up to 40 °C, whereas above this temperature, rapid release of H2O molecules occurs followed by the direct transiti

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Feng, Zhi-Qiang, Bin Xu, Wei Cheng, and Jin-Tang Wang. "1,2-Dihydrobenzocyclobutene-4-carboxylic acid." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2646—o2647. http://dx.doi.org/10.1107/s1600536806020277.

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In the molecule of the title compound, C9H8O2, the benzocyclobutene system is nearly planar. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into dimers along the c axis.

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FLORES-CRUZ, Jesus A., Gerzon E. DELGADO, Joazaizulfazli JAMALIS, and José A. HENAO. "MALONIC ACID (1:1) 2-AMINOPYRIDINE MOLECULAR COMPLEX: CRYSTAL STRUCTURE AND HIRSHFELD SURFACE ANALYSIS." Periódico Tchê Química 16, no. 31 (2019): 875–83. http://dx.doi.org/10.52571/ptq.v16.n31.2019.885_periodico31_pgs_875_883.pdf.

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Co-crystallization is the supramolecular combination of two or more different chemical entities in a crystalline lattice through non-covalent interactions. In particular, the preparation of pharmaceutical co-crystals offers a means to modify the physicochemical properties of crystals without altering the chemical properties of a pharmaceutical molecule, improving several physical properties of the pure drug such as solubility, bioavailability, thermal stability, etc. This work shows a good example of synthesis and characterization of a cocrystal which can contribute to the pharmaceutical indus

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Sharma, Suresh, B. D. Gupta, Rajni Kant, and Vivek K. Gupta. "Synthesis, Characterization, and Crystal Structure of Negundoside (2′-p-Hydroxybenzoyl Mussaenosidic Acid)." Journal of Crystallography 2014 (May 25, 2014): 1–6. http://dx.doi.org/10.1155/2014/745074.

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The structure of title compound Negundoside (2′-p-hydroxybenzoyl mussaenosidic acid) was established by spectral and X-ray diffraction studies. The compound crystallizes in the monoclinic crystal system with space group P21 having unit cell parameters: a=11.6201 (5) Å, b=9.2500 (4) Å, c=12.2516 (5) Å, β=97.793 (4)°, and Z=2. The crystal structure was solved by direct method using single crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R value of 0.0520 for 3389 observed reflections.

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Sugimoto, Kunihisa, Shogo Kawaguchi, and Michitaka Takemoto. "Structural characterization of caffeine–oxalic acid co-crystals from the powder diffraction pattern at the SPring-8 BL02B2 beamline." Powder Diffraction 32, S1 (2017): S19—S26. http://dx.doi.org/10.1017/s088571561700032x.

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In this work, we developed an X-ray powder diffractometer system equipped with six solid-state detectors and used it to perform ab initio structure determination from the powder diffraction pattern data obtained for a caffeine–oxalic acid co-crystal. The crystal structure obtained from the powder diffraction data was consistent with the previously solved single-crystal structure (Trask reference), although slightly larger (by about 2%). The co-crystallization of pharmaceutically active molecules can modulate their physical properties such as solubility, stability, and bioavailability. For the

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Cherkasova, Tatyana G., and Elizaveta V. Cherkasova. "Crystal Structures of Binuclear Coordination Rare-Earth Metal Compounds." Key Engineering Materials 670 (October 2015): 9–14. http://dx.doi.org/10.4028/www.scientific.net/kem.670.9.

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The double complex compounds - hexa (isothiocyanate) chromates (III) of lanthanide (III) complexes with ε-caprolactam and nicotinic acid [Ln (ε-C6H11NO)8][Cr (NCS)6] and [Ln (C5H5NCOO)3(H2O)2][Cr (NCS)6]·nH2O, n=1,2 - were produced from the aqueous solutions by means of direct synthesis. The substances are studied by the spectroscopic method; their crystal structure is determined. It is found that all the complexes are of island ionic type. ε-C6H11NO complexes form triclinic system crystals - space group P ̄1, or monoclinic - space group С2/с. The nicotinic acid compositions crystallize in the

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Jagadeesh, M. R., H. M. Suresh Kumar, and R. Ananda Kumari. "Growth and characterization of NLO crystal: L-leucine phthalic acid potassium iodide." Materials Science-Poland 33, no. 3 (2015): 529–36. http://dx.doi.org/10.1515/msp-2015-0063.

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Abstract A new semi-organic non linear optical crystal, L-leucine phthalic acid potassium iodide (LLPPI) has been grown from an aqueous solution by slow evaporation method. The grown crystals were subjected to different characterizations, such as single crystal XRD, FT-IR, UV-Vis, TGA, SEM, EDAX, micro hardness, dielectric and powder SHG. Single crystal structure was determined from X-ray diffraction data and it revealed that the crystal belongs to triclinic system with the space group P1. The vibrational frequencies of various functional groups were derived from FT-IR spectrum. Thermal stabil

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Kamaal, Saima, Md Serajul Haque Faizi, Arif Ali, et al. "Crystal structure of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzoic acid hemihydrate." Acta Crystallographica Section E Crystallographic Communications 75, no. 2 (2019): 159–62. http://dx.doi.org/10.1107/s2056989018018455.

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In the crystal of the title vanilline derivative, 2C15H15NO4·H2O, the secondary amine molecule is accompanied by half equivalent of water. The molecule is non-planar, with torsion angle Caryl—CH2—NH—Caryl of −83.9 (2)°. In the crystal, the system of O—H...O hydrogen bonds, including bridging water molecules residing on crystallographic twofold axes, results in a two-dimensional layered structure. Within the layers, there are also weak N—H...π interactions involving the vanilline benzene ring.

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Seidel, Rüdiger W., Nils Nöthling, Richard Goddard, and Christian W. Lehmann. "Structural Elucidation of Enantiopure and Racemic 2-Bromo-3-Methylbutyric Acid." Chemistry 2, no. 3 (2020): 691–99. http://dx.doi.org/10.3390/chemistry2030044.

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Halogenated carboxylic acids have been important compounds in chemical synthesis and indispensable research tools in biochemical studies for decades. Nevertheless, the number of structurally characterized simple α-brominated monocarboxylic acids is still limited. We herein report the crystallization and structural elucidation of (R)- and rac-2-bromo-3-methylbutyric acid (2-bromo-3-methylbutanoic acid, 1) to shed light on intermolecular interactions, in particular hydrogen bonding motifs, packing modes and preferred conformations in the solid-state. The crystal structures of (R)- and rac-1 are

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37

Lessinger, Leslie, and Barbara W. Low. "Crystal structure and hydrogen-bonding system of cholic acid hemihydrate, C24H40O5�1/2H2O." Journal of Crystallographic and Spectroscopic Research 23, no. 2 (1993): 85–99. http://dx.doi.org/10.1007/bf01195442.

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38

Tamboli, Majid Ismail, Yohei Utusmi, Takayuki Furuishi, Kaori Fukuzawa, and Etsuo Yonemochi. "Crystal Structure of Novel Terephthalate Salt of Antiarrhythmic Drug Disopyramide." Crystals 11, no. 4 (2021): 368. http://dx.doi.org/10.3390/cryst11040368.

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1:1 salt of Disopyramide (DPA) with Terephthalic acid (TA) was obtained by the slow solvent evaporation and the slurry crystallization methods. X-ray single crystal diffraction of DPA:TA confirmed the formation of salt by the transfer of an acidic proton from one of the carboxylic acidic groups of TA to the tertiary amino group of the chain moiety (N3-nitrogen atom) of the DPA molecules. DPA:TA salt crystals crystalize in the triclinic system with space group P-1. The asymmetric unit, comprising one protonated DPA and one TA anion, are linked by a strong charge assisted N+–H∙∙∙O¯ hydrogen bond

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Oishi, Takeshi, Makoto Yoritate, Takaaki Sato, and Noritaka Chida. "Crystal structure of (−)-(5R,7R,8S,9R,10S)-8-methyl-7-[(5R)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.05,9]tridecan-13-one monohydrate." Acta Crystallographica Section E Crystallographic Communications 74, no. 4 (2018): 555–58. http://dx.doi.org/10.1107/s2056989018004425.

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The title compound, C17H23NO4·H2O, is an epimer of the natural tetracyclic alkaloid isosaxorumamide which consists of a fused 5–7–5 tricyclic core and a dihydrofuranone substituent. The terminal dihydrofuran ring is essentially planar with a maximum deviation of 0.0273 (14) Å from the mean plane and oxolane, azepane and pyrrolidine rings in the tricyclic ring system adopt twist, twist-chair and envelope forms, respectively. In the crystal, the amide and water molecules are linked by O—H...O hydrogen bonds, forming a tape structure running along the b-axis direction. The tapes are further conne

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Lutz, Martin, Jara F. Vliem, and Hendrik P. Rodenburg. "Twinning in 5-fluorosalicylic acid: description of a new polymorph." Acta Crystallographica Section C Structural Chemistry 74, no. 1 (2018): 1–6. http://dx.doi.org/10.1107/s2053229617017077.

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The crystal structure of 5-fluorosalicylic acid is known from the literature [Choudhury & Guru Row (2004). Acta Cryst. E60, o1595–o1597] as crystallizing in the monoclinic crystal system with space-group setting P21/n and with one molecule in the asymmetric unit (polymorph I). We describe here a new polymorph which is again monoclinic but with different unit-cell parameters (polymorph II). Polymorph II has two molecules in the asymmetric unit. Its structure was modelled as a twin, with a pseudo-orthorhombic C-centred twin cell.

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Jyothi, K. L., M. K. Hema, Karthik Kumara, and N. K. Lokanath. "Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main protease." Current Chemistry Letters 12, no. 1 (2023): 235–48. http://dx.doi.org/10.5267/j.ccl.2022.6.004.

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Single crystal X-ray diffraction is the only experimental technique available to elucidate the complete three-dimensional structure of the samples at molecular and atomic levels. But this technique demands defect-free single crystals. Growing good quality single crystals which are suitable to collect X-ray intensity data is an art rather than science. Among the various crystal growth methods, the most effective and commonly used is the slow evaporation method. Using this method, defect-free single crystals of the ground mixture of gallic acid (GA) and butyramide (BU) taken in a 1:1 molar ratio

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42

Lu, Jiu-fu, Ling-xia Jin, Hong-guang Ge, et al. "Synthesis, Crystal Structure and Antitumour Activity of 4-(3-Amino-4-Morpholino-1H-Indazole-1-Carbonyl)Benzonitrile." Journal of Chemical Research 42, no. 6 (2018): 309–12. http://dx.doi.org/10.3184/174751918x15287920661730.

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The title compound, 4-(3-amino-4-morpholino-1 H-indazole-1-carbonyl)benzonitrile was synthesised by condensation of 4-cyanobenzoic acid with 4-morpholino-1 H-indazol-3-amine, which was prepared from 2,6-difluorobenzonitrile by amination with morpholine and then cyclisation with hydrazine hydrate. The crystal structure of the title compound was determined and the crystals belong to the monoclinic system, space group P21/ c. In addition, the compound showed some inhibition of the proliferation of some cancer cell lines.

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43

Salorinne, K., and T. Lahtinen. "Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-N-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (2015): 505–8. http://dx.doi.org/10.1107/s2056989015007367.

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The title compound, C29H42N4O5·0.5H2O, comprises four structural units. A flexible propyloxy unit in agaucheconformation, with a –C(H2)—C(H2)—C(H2)—O– torsion angle of −64.32 (18)°, connects an isoxazole ring and an approximately planar phenyloxadiazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C11-alkyl chain with a terminal hydroxy group links to the 3-position of the isoxazole ringviaan amide bond. In the crystal, a half-occupancy solvent water molecule connects to a neighbouri

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Plutenko, Maksym O., Matti Haukka, Alina O. Husak, Irina A. Golenya та Nurullo U. Mulloev. "A second solvatomorph of poly[[μ₄-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization". Acta Crystallographica Section E Crystallographic Communications 77, № 12 (2021): 1289–95. http://dx.doi.org/10.1107/s2056989021011774.

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The title compound, poly[triaquabis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium], [K4Ni2(C7H6N4O7)2(H2O)3] n , is a second solvatomorph of poly[(μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)nickel(II)dipotassium] reported previously [Plutenko et al. (2021). Acta Cryst. E77, 298–304]. The asymmetric unit of the title compound includes two structurally independent complex anions [Ni(C7H6N4O7)]2−, which exhibit an L-shaped geometry and consist of two almost flat fragments perpendicular to one another: the 1,3,5-oxadiazinane fragment and

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45

Mortenson, David E., Dale F. Kreitler, Hyun Gi Yun, Samuel H. Gellman, and Katrina T. Forest. "Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain." Acta Crystallographica Section D Biological Crystallography 69, no. 12 (2013): 2506–12. http://dx.doi.org/10.1107/s090744491302444x.

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The human Pin1 WW domain is a small autonomously folding protein that has been useful as a model system for biophysical studies of β-sheet folding. This domain has resisted previous attempts at crystallization for X-ray diffraction studies, perhaps because of intrinsic conformational flexibility that interferes with the formation of a crystal lattice. Here, the crystal structure of the human Pin1 WW domain has been obtainedviaracemic crystallization in the presence of small-molecule additives. Both enantiomers of a 36-residue variant of the Pin1 WW domain were synthesized chemically, and the L

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Yi, Wei Guo, Dong Yan, Long Yong Xie, Jian Nan Xiang, and Zhong Cao. "Synthesis and Crystal Structure of 13-cis-Retinoate Aryl Derivatives." Advanced Materials Research 236-238 (May 2011): 3037–40. http://dx.doi.org/10.4028/www.scientific.net/amr.236-238.3037.

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A series of 13-cis-retinoate aryl derivatives were synthesized from 13-cis-retinoic acid and phenols or arylalcohol with dicyclohexylcarbodiimide (DCC) as reagent and 4-dimethylaminopyridine (DMAP) as catalyst. Their structures were characterized by1H,13C NMR, IR and MS. The crystal of 3a has been determined by single crystal X-ray diffraction analysis and its molecular structure has been confirmed. Compound 3a belongs to monoclinic system with space group P2 (1)/c, a = 22.235 (3) Å, b = 7.4117 (10) Å, c = 15.990 (2) Å, β = 109.253 (3) °, V = 2487.7 (6) Å3, Z = 4, R = 0.0613, ωR = 0.01437.

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Chauhan, Anurag Singh, Ganesh Chandra Sahoo, Manas Ranjan Dikhit, and Pradeep Das. "Acid-Sensing Ion Channels Structural Aspects, Pathophysiological Importance and Experimental Mutational Data Available Across Various Species to Target Human ASIC1." Current Drug Targets 20, no. 1 (2018): 111–21. http://dx.doi.org/10.2174/1389450119666180820103316.

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The H+-gated (proton) currents are widely present in brain sensory neuronal system and various studies identified the structural units and deciphered the physiological and pathological function of ion channels. The normal neuron requires an optimal pH to carry out its functions. In acidosis, the ASICs (Acid-sensing Ion Channels) are activated in both the CNS (central nervous system) and PNS (peripheral nervous system). ASICs are related to degenerin channels (DEGs), epithelial sodium cation channels (ENaCs), and FMRF-amide (Phe-Met-Arg-Phe-NH2)-gated channels (FaNaC). Its activation leads phys

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Laulumaa, Saara, Matthew P. Blakeley, Arne Raasakka, Martine Moulin, Michael Härtlein, and Petri Kursula. "Production, crystallization and neutron diffraction of fully deuterated human myelin peripheral membrane protein P2." Acta Crystallographica Section F Structural Biology Communications 71, no. 11 (2015): 1391–95. http://dx.doi.org/10.1107/s2053230x15017902.

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The molecular details of the formation of the myelin sheath, a multilayered membrane in the nervous system, are to a large extent unknown. P2 is a peripheral membrane protein from peripheral nervous system myelin, which is believed to play a role in this process. X-ray crystallographic studies and complementary experiments have provided information on the structure–function relationships in P2. In this study, a fully deuterated sample of human P2 was produced. Crystals that were large enough for neutron diffraction were grown by a ten-month procedure of feeding, and neutron diffraction data we

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Gzella, Andrzej K., Marcin Kowiel, Aneta Suseł, Magdalena N. Wojtyra, and Roman Lesyk. "Heterocyclic tautomerism: reassignment of two crystal structures of 2-amino-1,3-thiazolidin-4-one derivatives." Acta Crystallographica Section C Structural Chemistry 70, no. 8 (2014): 812–16. http://dx.doi.org/10.1107/s2053229614015162.

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The structures of 5-(2-hydroxyethyl)-2-[(pyridin-2-yl)amino]-1,3-thiazolidin-4-one, C10H11N3O2S, (I), and ethyl 4-[(4-oxo-1,3-thiazolidin-2-yl)amino]benzoate, C12H12N2O3S, (II), which are identical to the entries with refcodes GACXOZ [Váňaet al.(2009).J. Heterocycl. Chem.46, 635–639] and HEGLUC [Behbehani & Ibrahim (2012).Molecules,17, 6362–6385], respectively, in the Cambridge Structural Database [Allen (2002).Acta Cryst.B58, 380–388], have been redetermined at 130 K. This structural study shows that both investigated compounds exist in their crystal structures as the tautomer with the ca

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Kaduk, James A., Amy M. Gindhart, and Thomas N. Blanton. "Crystal structure of lubiprostone Polymorph B, C20H32F2O5." Powder Diffraction 33, no. 4 (2018): 310–14. http://dx.doi.org/10.1017/s0885715618000660.

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The crystal structure of lubiprostone has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Lubiprostone crystallizes in space group P1 (#1) with a = 9.02025(2), b = 10.72121(2), c = 12.32817(4) Å, α = 78.5566(2), β = 69.6858(2), γ = 77.3292(2)°, V = 1081.069(3) Å3, and Z = 2. The two independent molecules occur in an extended conformation, aligned approximately along the c-axis. The hydrophobic side chains are adjacent to each other, resulting in layers parallel to the ac plane. The two carboxylic acid groups form an eight-membere

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