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Journal articles on the topic 'Supramolecular synthon'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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1

Chakraborty, Indrajit, Tusar Kanti Dutta, Sudipta Ray, Deepak Kumar, and Pathik Sahoo. "Integrating and Exploiting Molecular, Supramolecular, and Time Crystal Synthons in Advanced Synthesis." Crystals 14, no. 10 (2024): 901. http://dx.doi.org/10.3390/cryst14100901.

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Molecular reactions occur through functional groups that drive covalent synthesis. These reactions often proceed via catalytic processes, leading to the formation of time crystals, which can be integrated into shared molecules or reactions—a concept referred to as the time crystal synthon. The concept of time crystal synthons, introduced by Sahoo, pushes these ideas into the temporal realm, where molecular assemblies exhibit periodic behavior over time. This temporal aspect allows the creation of materials with unique functionalities, such as enhanced stability and responsiveness to external s

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2

Bolla, Geetha, Sudhir Mittapalli, and Ashwini Nangia. "Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals." IUCrJ 2, no. 4 (2015): 389–401. http://dx.doi.org/10.1107/s2052252515004960.

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The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals. It has been convincingly shown over the past decade that molecular level control and modulation can influence the physicochemical properties of drug cocrystals. Whereas considerable advances have been reported on the design of cocrystals for carboxylic acids and carboxamide functional groups, the sulfonamide group, which is a cornerstone of sulfa drugs, is relatively unexplored for reproducible h

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3

Saha, Subhankar, Somnath Ganguly, and Gautam R. Desiraju. "Graded IR Filters: Distinguishing Between Single and Multipoint NO2···I Halogen Bonded Supramolecular Synthons (P, Q, and R Synthons)." Australian Journal of Chemistry 67, no. 12 (2014): 1840. http://dx.doi.org/10.1071/ch14361.

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The NO2···I supramolecular synthon is a halogen bonded recognition pattern that is present in the crystal structures of many compounds that contain these functional groups. These synthons have been previously distinguished as P, Q, and R types using topological and geometrical criteria. A five step IR spectroscopic sequence is proposed here to distinguish between these synthon types in solid samples. Sets of known compounds that contain the P, Q, and R synthons are first taken to develop IR spectroscopic identifiers for them. The identifiers are then used to create graded IR filters that sieve

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4

Dubey, Ritesh, and Gautam R. Desiraju. "Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids." IUCrJ 2, no. 4 (2015): 402–8. http://dx.doi.org/10.1107/s2052252515009884.

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The crystallization of 28 binary and ternary cocrystals of quercetin with dibasic coformers is analyzed in terms of a combinatorial selection from a solution of preferred molecular conformations and supramolecular synthons. The crystal structures are characterized by distinctive O—H...N and O—H...O based synthons and are classified as nonporous, porous and helical. Variability in molecular conformation and synthon structure led to an increase in the energetic and structural space around the crystallization event. This space is the crystal structure landscape of the compound and is explored by

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5

Fedyanin, Ivan V., and Aida I. Samigullina. "Two Crystal Forms of 4′-Methyl-2,4-dinitrodiphenylamine: Polymorphism Governed by Conformational Flexibility of a Supramolecular Synthon." Crystals 13, no. 2 (2023): 296. http://dx.doi.org/10.3390/cryst13020296.

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Single crystals of two polymorphic forms of 4′-methyl-2,4-dinitrodiphenylamine were obtained by crystallization and characterized by X-ray diffraction analysis. One of the forms is non-centrosymmetric (space group P21212), while the second is centrosymmetric (space group P¯1) and contains two crystallographically independent molecules in the asymmetric unit. In both forms, the same supramolecular synthon, a dimer linked by bonding N-H···O, O···O, and C-H···O interactions were found. Despite nearly the same connectivity of the bonding interactions, the conformation of the supramolecular synthon

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6

Wang, Na, Xin Huang, Lihang Chen, et al. "Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine." IUCrJ 6, no. 6 (2019): 1064–73. http://dx.doi.org/10.1107/s2052252519012363.

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The disposition of functional groups can induce variations in the nature and type of interactions and hence affect the molecular recognition and self-assembly mechanism in cocrystals. To better understand the formation of cocrystals on a molecular level, the effects of disposition of functional groups on the formation of cocrystals were systematically and comprehensively investigated using cresol isomers (o-, m-, p-cresol) as model compounds. Consistency and variability in these cocrystals containing positional isomers were found and analyzed. The structures, molecular recognition and self-ass

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7

Sandhu, Bhupinder, Ann McLean, Abhijeet S. Sinha, John Desper, and Christer B. Aakerӧy. "Assessment of Computational Tools for Predicting Supramolecular Synthons." Chemistry 3, no. 2 (2021): 612–29. http://dx.doi.org/10.3390/chemistry3020043.

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The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and informatics-based prediction models based on molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based molecules. HBE, the most successful method, correctly predicted 100% of the experimentally observed p

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8

Thalladi, Venkat R., B. Satish Goud, Vanessa J. Hoy, Frank H. Allen, Judith A. K. Howard, and Gautam R. Desiraju. "Supramolecular synthons in crystal engineering. Structure simplification, synthon robustness and supramolecular retrosynthesis." Chemical Communications, no. 3 (1996): 401. http://dx.doi.org/10.1039/cc9960000401.

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9

Ganie, Arshid A., Thufail M. Ismail, P. K. Sajith, and Aijaz A. Dar. "Validation of the supramolecular synthon preference through DFT and physicochemical property investigations of pyridyl salts of organo-sulfonates." New Journal of Chemistry 45, no. 10 (2021): 4780–90. http://dx.doi.org/10.1039/d0nj05485b.

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Understanding of the supramolecular synthon competition is sparse and the synthon hierarchy studies are limited. Herein, we validate the synthon preferences in multi-functional organic precursor through DFT and crystallographic studies.

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10

Mukherjee, Arijit, Karuna Dixit, Siddhartha P. Sarma, and Gautam R. Desiraju. "Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals." IUCrJ 1, no. 4 (2014): 228–39. http://dx.doi.org/10.1107/s2052252514012081.

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Aniline–phenol recognition is studied in the crystal engineering context in several 1:1 cocrystals that contain a closed cyclic hydrogen-bonded [...O—H...N—H...]2tetramer supramolecular synthon (II). Twelve cocrystals of 3,4,5- and 2,3,4-trichlorophenol with one of eight halogenated anilines have been characterized. Ten of these cocrystals contain an extended octamer synthon that is assembled with hydrogen bonding and π...π stacking that defines aLong-Range Synthon Aufbau Module(LSAM). The design strategy is, therefore, based on the construction and transferability of the LSAM, which is a dime

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11

Lan, Honghong, Shaobin Miao, and Weizhou Wang. "Cocrystal of 4-Nitrophenol and 2,1,3-Benzoselenadizole." Molbank 2023, no. 3 (2023): M1685. http://dx.doi.org/10.3390/m1685.

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The 1:1 cocrystal of 4-nitrophenol (NP) and 2,1,3-benzoselenadiazole (BSA) was successfully synthesized. The X-ray single-crystal diffraction analysis revealed that the structure contained a [Se–N]2 cyclic supramolecular synthon. The synthons were connected into a one-dimensional ribbon by O–H···N hydrogen bonds and N–Se···O chalcogen bonds. Furthermore, adjacent ribbons were stabilized by the π···π stacking interactions between two 2,1,3-benzoselenadiazole molecules, leading to the formation of a two-dimensional network.

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12

Torubaev, Yury V., and Ivan V. Skabitsky. "Crystals at a Carrefour on the Way through the Phase Space: A Middle Path." Molecules 26, no. 6 (2021): 1583. http://dx.doi.org/10.3390/molecules26061583.

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Multiple supramolecular functionalities of cyclic α-alkoxy tellurium-trihalides (including Te---O, Te---X (X = Br, I) and Te---π(C=C) supramolecular synthons) afford rich crystal packing possibilities, which consequently results in polymorphism or Z’ > 1 crystal structures. Example of three crystal forms of cyclohexyl-ethoxy-tellurium-trihalides, one of which combines the packing of two others, affords a unique model to observe the supramolecular synthon evolution at the early stages of crystallization, when crystals on the way find themself at a carrefour between the evolutionally close ro

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13

Islam, Sakhiul, Pubali Das, Saswati Maiti, et al. "Electrically conductive Cu(ii)-based 1D coordination polymer with theoretical insight." Dalton Transactions 49, no. 43 (2020): 15323–31. http://dx.doi.org/10.1039/d0dt03098h.

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A nitro-functionalized Cu(ii)-based 1D CP generates a 3D supramolecular assembly through a novel “super-supramolecular” synthon, which exhibits electrical conductivity and reveals a Schottky diode behaviour.

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14

Madhavi, N. N. L., Gautam R. Desiraju, Claire Bilton, Judith A. K. Howard, and Frank H. Allen. "Crystal engineering in the gem-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-trans-1,4-diethynylcyclohexa-2,5-diene-1,4-diols." Acta Crystallographica Section B Structural Science 56, no. 6 (2000): 1063–70. http://dx.doi.org/10.1107/s0108768100011496.

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Structures of the title compounds are all mediated by strong cooperative arrangements of O—H...O hydrogen bonds, supported by a variety of weaker interactions which affect the type of O—H...O synthon that is formed. The tetrafluoro compound contains hexameric O—H...O synthons in a supramolecular chair conformation, together with C≡C—H...F interactions. However, the tetrachloro and tetrabromo compounds both form tetrameric O—H...O synthons. This dominant pattern is supported by halogen...halogen interactions having one C—Cl[Br]...Cl[Br] angle close to 180° and the other close to 90°, and by C≡C

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15

Lewis, Michael, Charles L. Barnes, and Rainer Glaser. "The supramolecular architecture of 4-aminoacetophenone (1-(4-fluorophenyl)ethylidene)hydrazone hydrate. Double T-contacts and extremely low-density water layers in a mixed azine." Canadian Journal of Chemistry 76, no. 10 (1998): 1371–78. http://dx.doi.org/10.1139/v98-171.

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The crystal structure of unsymmetrical azine 4-aminoacetophenone (1-(4-fluorophenyl)ethylidene)hydrazone hydrate, 1·H2O, was determined. Comparison to the X-ray structures of the symmetrical 4-fluoro- and 4-aminoacetophenone azines, 2 and 3, respectively, reinforces the view of the azine bridge as a conjugation stopper. The focus of the analysis lies with the supramolecular architecture. The structure demonstrates azines as double T-contact synthons and suggests that novel L-type arene-arene contacts also might play a significant role in the supramolecular architecture. The absence of inter-wa

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16

Fedyanin, Ivan V., Valentina A. Karnoukhova, and Konstantin A. Lyssenko. "Conformational analysis of a supramolecular synthon: a case study of 8-hydroxyquinoline." CrystEngComm 20, no. 5 (2018): 652–60. http://dx.doi.org/10.1039/c7ce01928a.

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17

Torubaev, Yury V., and Aida S. Samigullina. "Long-Range Supramolecular Synthon Isomerism: Insight from a Case Study of Vinylic Tellurium Trihalides Cl(Ph)C=C(Ph)TeX3 (X = Cl, I)." Chemistry 4, no. 1 (2022): 196–205. http://dx.doi.org/10.3390/chemistry4010017.

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A slight modification of the synthetic procedure resulted in a new (Cc) polymorph of vinylic tellurium-trichloride Z-Cl(Ph)C=C(Ph)TeCl3 (1, β-form) which is stabilized by Te⋯Cl chalcogen bonds, assembling its molecules into the zigzag chains. Such a packing motive is in contrast to the known (Pca21) polymorph of Z-Cl(Ph)C=C(Ph)TeCl3 (1, α-form, CCDC refcode: BESHOW), which is built upon Te⋯π(Ph) chalcogen bonded chains. We noted a similar case of [Te⋯halogen] vs. [Te⋯π(Ph)] supramolecular synthon polymorphism in its triiodide congener Z-Cl(Ph)C=CPh(TeI3) (2, α and β-polymorphic forms). Quantum

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18

Dubey, Ritesh, Mysore S. Pavan, Tayur N. Guru Row, and Gautam R. Desiraju. "Crystal landscape in the orcinol:4,4′-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters." IUCrJ 1, no. 1 (2013): 8–18. http://dx.doi.org/10.1107/s2052252513024421.

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Polymorphism in the orcinol:4,4′-bipyridine cocrystal system is analyzed in terms of a robust convergent modular phenol...pyridine supramolecular synthon. Employing theSynthon Based Fragments Approach(SBFA) to transfer the multipole charge density parameters, it is demonstrated that the crystal landscape can be quantified in terms of intermolecular interaction energies in the five crystal forms so far isolated in this complex system. There are five crystal forms. The first has an open, divergent O—H...N based structure with alternating orcinol and bipyridine molecules. The other four polymorph

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19

Bauzá, Antonio, Antonio Frontera, and Tiddo J. Mooibroek. "1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon." Physical Chemistry Chemical Physics 18, no. 3 (2016): 1693–98. http://dx.doi.org/10.1039/c5cp06350g.

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20

Gutiérrez, Eduardo L., Agustín A. Godoy, Elena V. Brusau, et al. "Mebendazolium mesylate anhydride salt: rational design based on supramolecular assembly, synthesis, and solid-state characterization." RSC Advances 14, no. 1 (2024): 181–92. http://dx.doi.org/10.1039/d3ra07422f.

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21

Daolio, Andrea, Patrick Scilabra, Maria Enrica Di Pietro, Chiara Resnati, Kari Rissanen, and Giuseppe Resnati. "Binding motif of ebselen in solution: chalcogen and hydrogen bonds team up." New Journal of Chemistry 44, no. 47 (2020): 20697–703. http://dx.doi.org/10.1039/d0nj04647g.

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22

Li, Duanxiu, Minmin Kong, Jiong Li, Zongwu Deng, and Hailu Zhang. "Amine–carboxylate supramolecular synthon in pharmaceutical cocrystals." CrystEngComm 20, no. 35 (2018): 5112–18. http://dx.doi.org/10.1039/c8ce01106k.

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Four novel pharmaceutical cocrystals of l-proline were obtained via combined virtual and experimental screening. The results confirm that an amine–carboxylate supramolecular synthon can be used for pharmaceutical cocrystal design.

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23

Bredikhin, Alexander A., Robert R. Fayzullin, Aidar T. Gubaidullin, and Zemfira A. Bredikhina. "Intermolecular Hydrogen Bonding in Alpha-Hydroxy Carboxylic Acids Crystals: Connectivity, Synthons, Supramolecular Motifs." Crystals 12, no. 10 (2022): 1479. http://dx.doi.org/10.3390/cryst12101479.

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Synthon theory underlies the analysis and empirical prediction of the crystal structure. Supramolecular synthons (SMSs) formed by intermolecular hydrogen bonds, such as carboxylic R22(8) and C11(4) and alcoholic C11(2) ones, are among the most popular. The subject of this publication is the identification of specific synthons in alpha-hydroxycarboxylic acids (AHAs) crystals, in which carboxyl and alcohol fragments are present simultaneously. A series of 11 single-enantiomeric and racemic crystals of substituted lactic acids, the simplest chiral AHA family, were prepared and studied by the sing

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24

Duggirala, Naga Kiran, Jinghan Li, N. S. Krishna Kumar, Tata Gopinath, and Raj Suryanarayanan. "A supramolecular synthon approach to design amorphous solid dispersions with exceptional physical stability." Chemical Communications 55, no. 39 (2019): 5551–54. http://dx.doi.org/10.1039/c9cc02021g.

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25

Kenfack Tsobnang, Patrice, Armelle Tsamo Tontsa, Yves Alain Mbiangué, et al. "Contributions of secondary alcohol–ketone O—H...O=C and furan–acetate Csp 2—H...OOC synthons to the supramolecular packings of two bioactive molecules." Acta Crystallographica Section C Structural Chemistry 77, no. 6 (2021): 312–20. http://dx.doi.org/10.1107/s2053229621005209.

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The crystal structures of rubescin D (1, C26H30O5) and monadelphin A (2, C30H36O11), bioactive molecules of the vilasinin and gedunin classes of limonoids, respectively, are reported for the first time and the synthons affecting their crystal packings are analyzed on the basis of their occurrences in molecules in the Cambridge Structural Database that share the same moieties. Rubescin D, 1, crystallizes in the space group P21 and its molecular structure consists of three six-membered rings A, C and D having, respectively, envelope, twist-boat and half-chair conformations, and three five-member

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26

Bojarska, Joanna, Milan Remko, Izabela D. Madura, Krzysztof Kaczmarek, Janusz Zabrocki, and Wojciech M. Wolf. "Synthesis, experimental and in silico studies of N-fluorenylmethoxycarbonyl-O-tert-butyl-N-methyltyrosine, coupled with CSD data: a survey of interactions in the crystal structures of Fmoc–amino acids." Acta Crystallographica Section C Structural Chemistry 76, no. 4 (2020): 328–45. http://dx.doi.org/10.1107/s2053229620003009.

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Recently, fluorenylmethoxycarbonyl (Fmoc) amino acids (e.g. Fmoc–tyrosine or Fmoc–phenylalanine) have attracted growing interest in biomedical research and industry, with special emphasis directed towards the design and development of novel effective hydrogelators, biomaterials or therapeutics. With this in mind, a systematic knowledge of the structural and supramolecular features in recognition of those properties is essential. This work is the first comprehensive summary of noncovalent interactions combined with a library of supramolecular synthon patterns in all crystal structures of amino

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27

Borbone, Fabio, Stefano Luigi Oscurato, Salvatore Del Sorbo, et al. "Enhanced photoinduced mass migration in supramolecular azopolymers by H-bond driven positional constraint." Journal of Materials Chemistry C 9, no. 34 (2021): 11368–75. http://dx.doi.org/10.1039/d1tc02266k.

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SRG inscription on azopolymers films is strongly enhanced by constrained azobenzene–chain interaction established through double H-bond supramolecular synthon. Selective removal of azobenzene from patterned samples is possible by solvent rinse.

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28

Voronin, Alexander P., Artem O. Surov, Andrei V. Churakov, and Mikhail V. Vener. "Supramolecular Organization in Salts of Riluzole with Dihydroxybenzoic Acids—The Key Role of the Mutual Arrangement of OH Groups." Pharmaceutics 15, no. 3 (2023): 878. http://dx.doi.org/10.3390/pharmaceutics15030878.

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Intermolecular interactions, in particular hydrogen bonds, play a key role in crystal engineering. The ability to form hydrogen bonds of various types and strengths causes competition between supramolecular synthons in pharmaceutical multicomponent crystals. In this work, we investigate the influence of positional isomerism on the packing arrangements and the network of hydrogen bonds in multicomponent crystals of the drug riluzole with hydroxyl derivatives of salicylic acid. The supramolecular organization of the riluzole salt containing 2,6-dihydroxybenzoic acid differs from that of the soli

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29

Allu, Suryanarayana, Geetha Bolla, Srinu Tothadi, and Ashwini Nangia. "Supramolecular synthon hierarchy in bumetanide co-crystals." Acta Crystallographica Section A Foundations and Advances 73, a2 (2017): C721. http://dx.doi.org/10.1107/s2053273317088532.

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30

Kuzniak, Emilia, James Hooper, Monika Srebro-Hooper та ін. "A concerted evolution of supramolecular interactions in a {cation; metal complex; π-acid; solvent} anion-π system". Inorganic Chemistry Frontiers 7, № 9 (2020): 1851–63. http://dx.doi.org/10.1039/d0qi00101e.

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Comprehensive studies on a concerted evolution of supramolecular interactions with multicomponent synthon reproduction provide a new tool to describe the trapping of flat [M(L)<sub>4</sub>]<sup>2−</sup> complexes within π-acidic cavities.

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31

Torubaev, Y. V., and I. V. Skabitsky. "The energy frameworks of aufbau synthon modules in 4-cyanopyridine co-crystals." CrystEngComm 21, no. 46 (2019): 7057–68. http://dx.doi.org/10.1039/c9ce01174a.

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The supramolecular arrangement of 4-cyanopyridine (4CNpy) in its native crystal form and its co-crystals with halogen bond (XB) donors is discussed in terms of energy frameworks of long-range synthon aufbau modules (LSAMs) energy frameworks.

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32

Aakeröy, Christer B., Dhanushi Welideniya, and John Desper. "Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry." CrystEngComm 19, no. 1 (2017): 11–13. http://dx.doi.org/10.1039/c6ce02201d.

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The common electrostatic features of ethynyl and iodoethynyl hydrogen- and halogen-bond donors, respectively, lead to synthon mimicry which can be employed in synthetic crystal engineering for the construction of identical supramolecular assemblies in the solid-state.

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33

Aakeröy, Christer B., Christine L. Spartz, Sean Dembowski, Savannah Dwyre, and John Desper. "A systematic structural study of halogen bondingversushydrogen bonding within competitive supramolecular systems." IUCrJ 2, no. 5 (2015): 498–510. http://dx.doi.org/10.1107/s2052252515010854.

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As halogen bonds gain prevalence in supramolecular synthesis and materials chemistry, it has become necessary to examine more closely how such interactions compete with or complement hydrogen bonds whenever both are present within the same system. As hydrogen and halogen bonds have several fundamental features in common, it is often difficult to predict which will be the primary interaction in a supramolecular system, especially as they have comparable strength and geometric requirements. To address this challenge, a series of molecules containing both hydrogen- and halogen-bond donors were co

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34

Santiago de Oliveira, Yara, Wendell Saraiva Costa, Poliana Ferreira Borges, Maria Silmara Alves de Santana, and Alejandro Pedro Ayala. "The design of novel metronidazole benzoate structures: exploring stoichiometric diversity." Acta Crystallographica Section C Structural Chemistry 75, no. 5 (2019): 483–95. http://dx.doi.org/10.1107/s2053229619003838.

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The use of supramolecular synthons as a strategy to control crystalline structure is a crucial factor in developing new solid forms with physicochemical properties optimized by design. However, to achieve this objective, it is necessary to understand the intermolecular interactions in the context of crystal packing. The feasibility of a given synthon depends on its flexibility to combine the drug with a variety of coformers. In the present work, the imidazole–hydroxy synthon is investigated using as the target molecule benzoylmetronidazole [BZMD; systematic name 2-(2-methyl-5-nitro-1H-imidazol

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35

Yang, Zechao, Lukas Fromm, Tim Sander, et al. "On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks." Angewandte Chemie International Edition 59, no. 24 (2020): 9549–55. https://doi.org/10.1002/anie.201916708.

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Demonstrated here is a supramolecular approach to fabricate highly ordered monolayered hydrogen- and halogen-bonded graphyne-like two-dimensional (2D) materials from triethynyltriazine derivatives on Au(111) and Ag(111). The 2D networks are stabilized by N⋅⋅⋅H−C(sp) bonds and N⋅⋅⋅Br−C(sp) bonds to the triazine core. The structural properties and the binding energies of the supramolecular graphynes have been investigated by scanning tunneling microscopy in combination with density-functional theory calculations. It is revealed that the N⋅⋅&sdo

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36

Fornasari, Luca, Simone d'Agostino, and Dario Braga. "Supramolecular zwitterions based on a novel boronic acid–squarate dianion synthon." CrystEngComm 21, no. 20 (2019): 3186–91. http://dx.doi.org/10.1039/c9ce00367c.

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37

Bojarska, Joanna, Krzysztof Łyczko, Martin Breza, and Adam Mieczkowski. "Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations." Crystals 14, no. 8 (2024): 733. http://dx.doi.org/10.3390/cryst14080733.

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A series of novel salts based on aromatic polyamines and 2,3-pyrazinedicarboxylic acid, such as C10H12N6O5 (1), C10H9ClN6O4 (2), C11H10N8O4 (3), and C14H17N16O5.5 (4) or 3,4-thiophenedicarboxylic acid, such as C10H10N4O4S (5), C10H9ClN4O4S (6), and C10H10N4O4S2 (7), were synthesized and characterized by single-crystal X-ray diffraction. All compounds crystallize in a monoclinic space group. The structure was subjected to complex Hirshfeld surface analysis, molecular electrostatic potential, enrichment ratio, and energy framework calculations. The influence of different cations on the packing o

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38

Nguyen, Vi T., Marcia L. Scudder, A. Noman M. M. Rahman, Roger Bishop, and Donald C. Craig. "New Aryl Edge - Edge Packing Interactions Involving the N-Oxide Functional Group." Australian Journal of Chemistry 52, no. 11 (1999): 1047. http://dx.doi.org/10.1071/ch99087.

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The X-ray crystal structures of 5b,6,12b,13-tetrahydropentaleno[1,2-b:4,5-b´]diquinoline 5,12-dioxide (5) and (6α,7α,14α,15α)-7,15-dibromo-6,7,14,15-tetrahydro-6,14-methanocycloocta[1,2-b:5,6-b´]diquinoline 5,13- dioxide (6) reveal two new packing modes of potential importance as supramolecular synthons for molecular assembly. Both involve intermolecular edge–edge association of an aryl ring and an N-oxide functionality. One is a bifurcated Ar–H···O(N)···H–Ar interaction which on repetition gives infinite chains of the molecules. The second is a 10-membered centrosymmetric dimer also involving

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Dubey, Ritesh, Niyaz A. Mir, and Gautam R. Desiraju. "Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)." IUCrJ 3, no. 2 (2016): 102–7. http://dx.doi.org/10.1107/s2052252515023957.

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A synthetic strategy is outlined whereby a binary cocrystal may be developed in turn into a ternary and finally into a quaternary cocrystal. The strategy hinges on the concept of the long-range synthon Aufbau module (LSAM) which is a large supramolecular synthon containing more than one type of intermolecular interaction. Modulation of these interactions may be possible with the use of additional molecular components so that higher level cocrystals are produced. We report six quaternary cocrystals here. All are obtained as nearly exclusive crystallization products when four appropriate solid c

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Penic, Nikolina. "Supramolecular assemblies of copper(II) complexes: supramolecular synthon transferability and magnetic properties." Acta Crystallographica Section A Foundations and Advances 75, a2 (2019): e579-e579. http://dx.doi.org/10.1107/s2053273319089770.

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Sahoo, Pathik, Vedavati G. Puranik, A. K. Patra, P. U. Sastry, and Parthasarathi Dastidar. "Ferrocene based organometallic gelators: a supramolecular synthon approach." Soft Matter 7, no. 7 (2011): 3634. http://dx.doi.org/10.1039/c0sm01148g.

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Sarma, J. A. R. P., and Gautam R. Desiraju. "The Supramolecular Synthon Approach to Crystal Structure Prediction." Crystal Growth & Design 2, no. 2 (2002): 93–100. http://dx.doi.org/10.1021/cg015576u.

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West, Anthony P., Sandro Mecozzi, and Dennis A. Dougherty. "THEORETICAL STUDIES OF THE SUPRAMOLECULAR SYNTHON BENZENE � � � HEXAFLUOROBENZENE." Journal of Physical Organic Chemistry 10, no. 5 (1997): 347–50. http://dx.doi.org/10.1002/(sici)1099-1395(199705)10:5<347::aid-poc893>3.0.co;2-x.

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Đaković, Marijana, Željka Soldin, Vesna Petrović Peroković, Ivan Kodrin, and Zora Popović. "Exploring the structural landscape in nia derivatives and their Cd(II) complexes." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C645. http://dx.doi.org/10.1107/s2053273314093541.

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Constant need for design of new materials with desired and pre-determined bulk properties necessitates much improved understanding of competition and balance between non-covalent interactions. In order not to rely on serendipity when targeting synthesis of new solids with pre-determined connectivity and topology, as this offers a path towards the design of materials with pre-determined bulk properties, it is imperative to map out the reliability and robustness of supramolecular synthons. In this contribution, we want to delineate the effect of the counter ion accommodation in the supramolecula

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Bolla, Geetha, and Ashwini Nangia. "Supramolecular synthon hierarchy in sulfonamide cocrystals with syn-amides and N-oxides." IUCrJ 6, no. 4 (2019): 751–60. http://dx.doi.org/10.1107/s2052252519005037.

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Sulfonamide drugs are well known antibacterial and antimicrobial molecules for pharmaceutical development. Building a library of suitable supramolecular synthons for the sulfonamide functional group and understanding their crystal structures with partner coformer molecules continues to be a challenge in crystal engineering. Although a few sulfonamide cocrystals with amides and N-oxides have been reported, the body of work on sulfonamide synthons is limited compared with those that have carboxylic acids and carboxamides. To address this structural gap, the present work is primarily focused on s

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Bolla, Geetha, and Ashwini Nangia. "Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides." IUCrJ 3, no. 2 (2016): 152–60. http://dx.doi.org/10.1107/s2052252516000543.

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A novel design strategy for cocrystals of a sulfonamide drug with pyridine carboxamides and cyclic amides is developed based on synthon identification as well as size and shape match of coformers. Binary adducts of acetazolamide (ACZ) with lactams (valerolactam and caprolactam, VLM, CPR), cyclic amides (2-pyridone, labeled as 2HP and its derivatives MeHP, OMeHP) and pyridine amides (nicotinamide and picolinamide, NAM, PAM) were obtained by manual grinding, and their single crystals by solution crystallization. The heterosynthons in the binary cocrystals of ACZ with these coformers suggested a

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Bojarska, Joanna, Milan Remko, Martin Breza, et al. "A Supramolecular Approach to Structure-Based Design with A Focus on Synthons Hierarchy in Ornithine-Derived Ligands: Review, Synthesis, Experimental and in Silico Studies." Molecules 25, no. 5 (2020): 1135. http://dx.doi.org/10.3390/molecules25051135.

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The success of innovative drugs depends on an interdisciplinary and holistic approach to their design and development. The supramolecular architecture of living systems is controlled by non-covalent interactions to a very large extent. The latter are prone to extensive cooperation and like a virtuoso play a symphony of life. Thus, the design of effective ligands should be based on thorough knowledge on the interactions at either a molecular or high topological level. In this work, we emphasize the importance of supramolecular structure and ligand-based design keeping the potential of supramole

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Zheng, Qixuan, Samantha L. Rood, Daniel K. Unruh, and Kristin M. Hutchins. "Co-crystallization of anti-inflammatory pharmaceutical contaminants and rare carboxylic acid–pyridine supramolecular synthon breakdown." CrystEngComm 20, no. 41 (2018): 6377–81. http://dx.doi.org/10.1039/c8ce01492b.

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Burgess, Jennifer, Justine R. A. Cottam, and Peter J. Steel. "The Silver - Alkene Interaction as a Supramolecular Synthon: Divinylbenzene-Based Assemblies." Australian Journal of Chemistry 59, no. 5 (2006): 295. http://dx.doi.org/10.1071/ch06147.

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The interaction of silver(i) salts with alkenes is shown to be a useful synthon for the assembly of both discrete and polymeric metallosupramolecular architectures. The three isomers of divinylbenzene lead to a diverse range of adducts, seven of which have been structurally characterized by X-ray crystallography.

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Carvalho, Ana Carina Sobral, M. Djaló, A. E. S. Cunha, M. Arpacioglu, V. André, and T. Duarte. "New hydrated salts of sparfloxacin: a supramolecular synthon analysis." Acta Crystallographica Section A Foundations and Advances 80, a1 (2024): e562-e562. https://doi.org/10.1107/s2053273324094373.

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