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Journal articles on the topic 'X-Ray Crystallographic Evidence'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

BANI, TALAPATRA, POREL ABHIJIT, BISWAS KALLOLMAY, and KUMAR TALAPATRA SUNIL. "Absolute Configurations of Goniodiol, Goniodiol Monoacetate and Other Related Dihydropyrones from Synthetic, Circular Dichroism and X-Ray Crystallographic Evidence." Journal of Indian Chemical Society Vol. 74, Nov-Dec 1997 (1997): 896–903. https://doi.org/10.5281/zenodo.5900460.

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Centre of Advanced Studies on Natural Products, Department of Chemistry, University College of Science, 92 Acharya Prafulla Chandra Road, Calcutta-700 009 <em>Manuscript received 10 September 1997</em> The absolute configuration of (+)-goniodiol [6-(7,8-dibydro-7,8-dihydroxystyryi)-5,6-dibydro-2-pyrone] (3) has been unambiguously and independently determined and revised as 7(<em>R</em>),8(<em>R</em>) from the circular dithroism (CD) studies of the diol and its dibenzoate. The 6(<em>R</em>) configuration that follows from its already reported 6,1<em>-threo</em> configuration is also confirmed b

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2

Kohn, Jonathan E., Pavel V. Afonine, Jory Z. Ruscio, Paul D. Adams, and Teresa Head-Gordon. "Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles." PLoS Computational Biology 6, no. 8 (2010): e1000911. http://dx.doi.org/10.1371/journal.pcbi.1000911.

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3

Shyshov, Oleksandr, Kevin Andre Siewerth, and Max von Delius. "Evidence for anion-binding of all-cis hexafluorocyclohexane in solution and solid state." Chemical Communications 54, no. 34 (2018): 4353–55. http://dx.doi.org/10.1039/c8cc01797b.

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4

Borshchevskiy, Valentin, Ekaterina Round, Ivan Erofeev, et al. "Low-dose X-ray radiation induces structural alterations in proteins." Acta Crystallographica Section D Biological Crystallography 70, no. 10 (2014): 2675–85. http://dx.doi.org/10.1107/s1399004714017295.

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X-ray-radiation-induced alterations to protein structures are still a severe problem in macromolecular crystallography. One way to avoid the influence of radiation damage is to reduce the X-ray dose absorbed by the crystal during data collection. However, here it is demonstrated using the example of the membrane protein bacteriorhodopsin (bR) that even a low dose of less than 0.06 MGy may induce structural alterations in proteins. This dose is about 500 times smaller than the experimental dose limit which should ideally not be exceeded per data set (i.e.30 MGy) and 20 times smaller than previo

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5

Pirkle, William H., Patrick G. Murray, and Scott R. Wilson. "X-ray Crystallographic Evidence in Support of a Proposed Chiral Recognition Mechanism." Journal of Organic Chemistry 61, no. 14 (1996): 4775–77. http://dx.doi.org/10.1021/jo9512564.

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6

Tirkkonen, B., A. Aukrust, E. Couture, et al. "Physicochemical characterisation of mangafodipir trisodium." Acta Radiologica 38, no. 5 (1997): 780–89. http://dx.doi.org/10.1080/02841859709172411.

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Purpose: To determine the structure and various physicochemical properties of man-gafodipir (MnDPDP) trisodium, the active ingredient of Teslascan, a new organ-specific contrast medium for MR imaging. Material and Methods: The structure of MnDPDP trisodium crystals was determined by X-ray crystallography. The possible existence of polymorphism in MnDPDP trisodium was evaluated by powder X-ray diffraction, optical microscopy, thermal analysis and IR spectroscopy. In addition, various spectroscopic techniques and physicochemical measurements were used for characterisation of MnDPDP trisodium. Re

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7

Pantazis, Dimitrios A. "The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation." Inorganics 7, no. 4 (2019): 55. http://dx.doi.org/10.3390/inorganics7040055.

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The catalytic cycle of the oxygen-evolving complex (OEC) of photosystem II (PSII) comprises five intermediate states Si (i = 0–4), from the most reduced S0 state to the most oxidized S4, which spontaneously evolves dioxygen. The precise geometric and electronic structure of the Si states, and hence the mechanism of O–O bond formation in the OEC, remain under investigation, particularly for the final steps of the catalytic cycle. Recent advances in protein crystallography based on X-ray free-electron lasers (XFELs) have produced new structural models for the S3 state, which indicate that two of

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8

Katritzky, Alan R., Peter J. Steel, and Sergey N. Denisenko. "X-Ray crystallographic evidence for a vinylogous anomeric effect in benzotriazole-substituted heterocycles." Tetrahedron 57, no. 16 (2001): 3309–14. http://dx.doi.org/10.1016/s0040-4020(01)00218-6.

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9

Cherrier, Mickaël V., Patricia Amara, Barisa Talbi, Michèle Salmain, and Juan C. Fontecilla-Camps. "Crystallographic evidence for unexpected selective tyrosine hydroxylations in an aerated achiral Ru–papain conjugate." Metallomics 10, no. 10 (2018): 1452–59. http://dx.doi.org/10.1039/c8mt00160j.

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10

Eckhardt, Tamira, Richard Goddard, Christoph Lehmann, et al. "Crystallographic evidence for unintended benzisothiazolinone 1-oxide formation from benzothiazinones through oxidation." Acta Crystallographica Section C Structural Chemistry 76, no. 9 (2020): 907–13. http://dx.doi.org/10.1107/s2053229620010931.

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1,3-Benzothiazin-4-ones (BTZs) are a promising new class of drugs with activity against Mycobacterium tuberculosis, which have already reached clinical trials. A product obtained in low yield upon treatment of 8-nitro-2-(piperidin-1-yl)-6-(trifluoromethyl)-4H-benzothiazin-4-one with 3-chloroperbenzoic acid, in analogy to a literature report describing the formation of sulfoxide and sulfone derived from BTZ043 [Tiwari et al. (2015). ACS Med. Chem. Lett. 6, 128–133], is a ring-contracted benzisothiazolinone (BIT) 1-oxide, namely, 7-nitro-2-(piperidine-1-carbonyl)-5-(trifluoromethyl)benzo[d]isoth

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11

Zhao, Yuming, Thanh Luu, Guy M. Bernard, et al. "Synthesis, characterization, and solid-state polymerization of cross-conjugated octatetraynes." Canadian Journal of Chemistry 90, no. 11 (2012): 994–1014. http://dx.doi.org/10.1139/v2012-075.

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Two series of cross-conjugated 1,3,5,7-octatetraynes (1a–1l and 6a–6d) have been synthesized. UV–vis spectroscopic analysis shows that pendent groups connected to the cross-conjugated skeleton have little effect on the λmax energies, irrespective of whether the groups are electron withdrawing or donating. A number of the isolated products readily give crystals suitable for X-ray crystallography, and the solid-state structural properties of five derivatives (1k, 1l, 6a, 6c, and 6d) have been examined by X-ray crystallographic analysis. Parallel packing of the polyynes in the solid state indicat

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12

Carroll, PJ, LM Engelhardt, L. Ghisalberti, et al. "The Chemistry of Eremophila spp. XXII. New Eremane Diterpenes from E. fraseri." Australian Journal of Chemistry 38, no. 9 (1985): 1351. http://dx.doi.org/10.1071/ch9851351.

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The resin components of different collections of the highly variable Eremophila fraseri F. Muell. Have been examined. Five new eremane diterpene acids have been characterized and evidence for their structures is presented. The structure of a new diterpene, also isolated from E. fraseri, has been determined by X-ray crystallographic methods. The carbon skeleton of this new diterpene incorporates a tricyclo[6.2.1.01,5]undecane ring system.

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13

Daniel, Christopher S., Chi-Toan Nguyen, Michael D. Atkinson, and João Quinta da Fonseca. "Direct Evidence for Dynamic Phase Transformation during High Temperature Deformation in Ti-64." MATEC Web of Conferences 321 (2020): 12037. http://dx.doi.org/10.1051/matecconf/202032112037.

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The microstructure of Ti-64 strongly affects the forming and in-service behaviour of aerospace components. The development of microstructure, including crystallographic texture, during thermomechanical processing involves changes caused by deformation, annealing and phase transformation. Recently, it has been reported that deformation and transformation occur concurrently, in a dynamic α → β transformation process, driven by the net flow softening it produces. Here, we present the results of an in-situ synchrotron diffraction experiment that aimed to detect and measure the extent of dynamic ph

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14

Morales-Ríos, Martha S., Oscar R. Suárez-Castillo, Celina Alvarez-Cisneros та Pedro Joseph-Nathan. "13C NMR and crystallographic evidence of push-pull effects in furoindolic β-enamino esters". Canadian Journal of Chemistry 77, № 1 (1999): 130–37. http://dx.doi.org/10.1139/v98-213.

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A series of cyclic enamine derivatives, stabilized through conjugation with an electron-attracting CO2Me group at the β-carbon of the enamine system, has been prepared. The influence of substituents at the vinylogous donor NH2 group on 13C chemical shifts has been investigated, and the results analyzed on the basis of resonance and steric effects on the dipolar charge distribution in the molecule. Intramolecular H-bonding was established for the N-methylated enamines 4a and 4b based on the high-frequency shift of the NH proton and its solvent immutability. Several deuterium-induced isotope eff

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15

Kochi, Jay K, Rajendra Rathore, Chengjian Zhu, and та Sergey V Lindeman. "Structural Characterization of Novel Olefinic Cation Radicals: X-ray Crystallographic Evidence of σ–π Hyperconjugation". Angewandte Chemie 112, № 20 (2000): 3817–20. http://dx.doi.org/10.1002/1521-3757(20001016)112:20<3817::aid-ange3817>3.0.co;2-q.

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16

Kochi, Jay K, Rajendra Rathore, Chengjian Zhu, and та Sergey V Lindeman. "Structural Characterization of Novel Olefinic Cation Radicals: X-ray Crystallographic Evidence of σ–π Hyperconjugation". Angewandte Chemie 39, № 20 (2000): 3671–74. http://dx.doi.org/10.1002/1521-3773(20001016)39:20<3671::aid-anie3671>3.0.co;2-d.

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17

Hvastijová, M., J. Kohout, J. W. Buchler, H. W. Katzenmeier, J. Kožíšek, and C. Didierjean. "Crystallographic and Spectroscopic Evidence of O-Bonding in 3d-MetaI Dicyanomethanidonitrite Complexes." Zeitschrift für Naturforschung B 56, no. 1 (2001): 100–104. http://dx.doi.org/10.1515/znb-2001-0117.

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Abstract The coordination of the dicyanomethanidonitrite group through the nitroso oxygen atom in the tetrakis(pyridine) complexes [M{ONC(CN)2}2(py)4], M = Ni, Co, Cu, and in the bis(pyridine) complex [Cu{ONC(CN)2}2(py)2] was proved by X-ray crystallography of the Ni11 complex and re-evaluated infrared spectra. The Ni11 and Co11 complexes exhibit almost octahedral structures composed of four pyridine nitrogen atoms and two oxygen atoms of dicyanomethanidonitrite ions. Both copper(II) complexes display a considerable axial distortion of the pseudooctahedral arrangement. In the bis(pyridine) Cu1

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18

Wrackmeyer, Bernd, Ezzat Khan, Amin Badshah, et al. "Tetra(alkynyl)silanes, a 3,6-Disila-triyne, a 3,6,9-Trisila-tetrayne, a 1,3,4,6-Tetrasiladiyne, and Bis(trimethylstannyl)ethyne. Molecular Structures and Solid-state NMR Studies." Zeitschrift für Naturforschung B 65, no. 2 (2010): 119–27. http://dx.doi.org/10.1515/znb-2010-0204.

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The molecular structures of three alkynylsilanes, tetrakis(ethynyl-p-tolyl)silane, 3,3,6,6,-tetramethyl- 3,6-disila-triyne, 3,3,6,6,9,9,-hexamethyl-3,6,9-trisila-tetrayne, and of bis(trimethylstannyl)- ethyne have been determined by X-ray diffraction. The same alkynylsilanes, and in addition 1,2- bis(trimethylsilylethynyl)-1,1,2,2-tetramethyldisliane, were studied by solid-state 13C and 29Si MAS NMR spectroscopy. The results of these measurements were compared with crystallographic evidence and also with relevant solution-state NMR data.

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19

Prucha, Giavana, Vivian Stojanoff, and Maham Ismail. "Exploring the Crystal Structure of tRNA Methyltransferase from Mycobacterium abscessus." Structural Dynamics 12, no. 2_Supplement (2025): A390. https://doi.org/10.1063/4.0000696.

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Here we investigate the catalytic site of tRNA methyltransferase enzyme (TrmD) in Mycobacterium abscessus as a potential antibiotic target. Previously, molecular dynamic simulation has been employed to predict the relationship between the natural ligand, S-adenosyl-L-methionine, and a divalent metallic ion. However no experimental crystallographic evidence has been obtained thus far. Three protein structures of this TrmD with S-adenosyl-L-homocysteine have been determined by X-ray crystallography. Here we report the first structure to be found with the cationic magnesium bound in the catalytic

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20

Verdonk, Callum J., Andrew C. Marshall, Joshua P. Ramsay, and Charles S. Bond. "Crystallographic and X-ray scattering study of RdfS, a recombination directionality factor from an integrative and conjugative element." Acta Crystallographica Section D Structural Biology 78, no. 10 (2022): 1210–20. http://dx.doi.org/10.1107/s2059798322008579.

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The recombination directionality factors from Mesorhizobium spp. (RdfS) are involved in regulating the excision and transfer of integrative and conjugative elements. Here, solution small-angle X-ray scattering, and crystallization and preliminary structure solution of RdfS from Mesorhizobium japonicum R7A are presented. RdfS crystallizes in space group P212121, with evidence of eightfold rotational crystallographic/noncrystallographic symmetry. Initial structure determination by molecular replacement using ab initio models yielded a partial model (three molecules), which was completed after ma

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21

Wu, Kun, Ji Zheng, Yong-Liang Huang, et al. "Cr2O72− inside Zr/Hf-based metal–organic frameworks: highly sensitive and selective detection and crystallographic evidence." Journal of Materials Chemistry C 8, no. 47 (2020): 16974–83. http://dx.doi.org/10.1039/d0tc04154h.

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The (4,8)-connected Zr/Hf-MOFs exhibit excellent performances in the detection of Cr<sub>2</sub>O<sub>7</sub><sup>2−</sup> and the exact location and configuration of Cr<sub>2</sub>O<sub>7</sub><sup>2−</sup> inside the MOFs were revealed by single-crystal X-ray diffraction studies for the first time.

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22

Żesławska, Ewa, Wojciech Nitek, Henryk Marona, and Agnieszka Gunia-Krzyżak. "Cinnamamide pharmacophore for anticonvulsant activity: evidence from crystallographic studies." Acta Crystallographica Section C Structural Chemistry 74, no. 7 (2018): 782–88. http://dx.doi.org/10.1107/s2053229618007660.

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A number of cinnamamide derivatives possess anticonvulsant activity due to the presence of a number of important pharmacophore elements in their structures. In order to study the correlations between anticonvulsant activity and molecular structure, the crystal structures of three new cinnamamide derivatives with proven anticonvulsant activity were determined by X-ray diffraction, namely (R,S)-(2E)-N-(2-hydroxybutyl)-3-phenylprop-2-enamide–water (3/1), C13H17NO2·0.33H2O, (1), (2E)-N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide, C13H17NO2, (2), and (R,S)-(2E)-N-(1-hydroxy-3-methyl-buta

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23

Merlino, Antonello, Martin R. Fuchs, Andrea Pica, et al. "Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study." Acta Crystallographica Section D Biological Crystallography 69, no. 1 (2012): 137–40. http://dx.doi.org/10.1107/s0907444912042229.

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24

Saha, Raja, Animesh Sahana, Sisir Lohar, Arnab Banerjee, Sudipta Das, and Debasis Das. "THIOCYANATE-ASSISTED SOLID PHASE ENRICHMENT OF Cu(II) USING PYRIDINE DERIVATIVE WITH X-RAY CRYSTALLOGRAPHIC EVIDENCE." Chemical Engineering Communications 200, no. 5 (2013): 638–54. http://dx.doi.org/10.1080/00986445.2012.717314.

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Hvastijová, Mária, Jiří Kohout, Jozef Kožíšek, and Ingrid Svoboda. "X-RAY CRYSTALLOGRAPHIC EVIDENCE FOR ADDITION OF WATER TO NITROSODICYANOMETHANIDE IN THE 3d-METAL COORDINATION SPHERE." Journal of Coordination Chemistry 47, no. 4 (1999): 573–79. http://dx.doi.org/10.1080/00958979908024356.

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26

D’Amaral, Gloria M., Desiree N. Bender, Nicola Piccolo, et al. "Hypercoordinating Stannanes with C,N-Donor Ligands: A Structural, Computational, and Polymerization Study." Inorganics 12, no. 4 (2024): 122. http://dx.doi.org/10.3390/inorganics12040122.

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Select triphenyl stannanes bearing either a formally sp2 or sp3 hybridized amine, viz 2-(pyC2H4)SnPh3 (2: py = pyridinyl), 4-(pyC2H4)SnPh3 (3), 2-(pzC2H4)SnPh3 (4: pz = pyrazyl), and Me2N(CH2)3SnPh3 (6), were prepared and characterized by NMR spectroscopy (119Sn, 13C, 1H), and additionally, in the case of 2, by single crystal X-ray diffraction. Bromination of 2 to yield 2-(pyC2H4)SnPhBr2 (8) was achieved in good yield. X-ray crystallographic analysis of 8 revealed two unique molecules with 5-coordinate Sn centers featuring Sn-N distances of 2.382 (5) and 2.363 (5) Å, respectively. The calculat

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27

Oyarzun, P., V. Gautier, M. Reich, and T. Vargas. "Rietveld Refinement of X-Ray Diffractograms Evidences Surface Texturization in Chemical and Biological Leaching of Chalcopyrite at 70°C." Advanced Materials Research 71-73 (May 2009): 389–92. http://dx.doi.org/10.4028/www.scientific.net/amr.71-73.389.

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In the present work the occurrence of surface transformations triggered during chemical and biological leaching of chalcopyrite at 70 °C in basal medium were investigated with the aid of the Rietveld technique. Leaching experiments were conducted in 250 ml shake flasks at 150 rpm, contacting 1 g of a -80 # + 120# chalcopyrite concentrate with 100 ml of iron-free basal medium at pH 1.5 at 70°C. Three different conditions were used: experiment (a) in aerated conditions with basal medium inoculated with Sulfolobus metallicus (4x108 cells/ml); experiment (b) in aerated abiotic conditions; experime

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28

Donati, C., WK Janowski, RH Prager, MR Taylor, and LM Vilkins. "Base Catalyzed Rearrangement of Isoxazolinyl Heterocycles: Synthesis of Annelated Pyrimidines." Australian Journal of Chemistry 42, no. 12 (1989): 2161. http://dx.doi.org/10.1071/ch9892161.

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The rearrangement of a number of ethyl 2-(heterocyclic)-5-oxo-2,5-dihydroisoxazole-4-carb-oxylates by mild base is described, leading to new syntheses of the pyrimido [2,1-a] isoquinoline, pyrimido [1,2-a]quinoline, pyrimido [2,1-b] benzothiazole , pyrirnido [1,2-a] pyrimidine, pyrimido [1,2-b]pyridazine and pyrimido [1,2-c] quinazoline ring systems. A mechanism is suggested, and X-ray crystallographic evidence presented for the structure of one of the products, ethyl 2-hydroxy-4-oxo-4H-pyrimido[2,1-a]isoquinoline-3-carboxylate.

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Zhuang, Yukai, Zhongxun Cui, Dongzhou Zhang, Jin Liu, Renbiao Tao та Qingyang Hu. "Experimental Evidence for Partially Dehydrogenated ε-FeOOH". Crystals 9, № 7 (2019): 356. http://dx.doi.org/10.3390/cryst9070356.

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Hydrogen in hydrous minerals becomes highly mobile as it approaches the geotherm of the lower mantle. Its diffusion and transportation behaviors under high pressure are important in order to understand the crystallographic properties of hydrous minerals. However, they are difficult to characterize due to the limit of weak X-ray signals from hydrogen. In this study, we measured the volume changes of hydrous ε-FeOOH under quasi-hydrostatic and non-hydrostatic conditions. Its equation of states was set as the cap line to compare with ε-FeOOH reheated and decompression from the higher pressure pyr

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Kilmametov, A. R., Ruslan Valiev, and Igor V. Alexandrov. "X-Ray Analysis of High Pressure Torsion Induced Nanostructures in Ti and Ni." Solid State Phenomena 114 (July 2006): 329–36. http://dx.doi.org/10.4028/www.scientific.net/ssp.114.329.

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X-ray investigations revealed that the increase in the applied pressure during high pressure torsion (HPT) of commercially pure Ti leads not only to substructure refinement with an increase of the dislocation density and microstrain level but also to an α→ ω phase transition at room temperature. The coexistence of both α and ω phases, the latter known as a high pressure phase, in the ratio approximately of 1:3 has been obtained after removal of thehigh pressure. Texture analysis of electodeposited Ni after HPT discovered a new form of crystallite orientation distribution in the nanocrystalline

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Green, Donovan, Emmanuel Skordalakes, Michael F. Scully та ін. "X-Ray Crystallographic Analyses of Human α-Thrombin Complexed to Peptidyl Aminophosphonates: Evidence of a Binding Mechanism". Phosphorus, Sulfur, and Silicon and the Related Elements 144, № 1 (1999): 545–48. http://dx.doi.org/10.1080/10426509908546302.

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Masadeh, Ahmad S., Moneeb T. M. Shatnawi, Ziad Y. Abu Waar, Gassem M. Alzoubi, and Yang Ren. "Real space study of local bonding for zinc structure based on temperature-dependent x-ray pair distribution function analysis." AIP Advances 12, no. 9 (2022): 095313. http://dx.doi.org/10.1063/5.0104904.

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Zinc metal has a hexagonal close packing hcp structure with an unusual axial ratio c/ a. This work presents the local atomic structure analysis of elemental zinc using the x-ray atomic pair distribution function (PDF) method and total synchrotron x-ray scattering in the temperature range of 100–300 K. In this PDF study, we determined the evolution of local bonding in zinc structure in the temperature range of 100–300 K by fitting the first two peaks in the radial distribution function (RDF), R( r), with two Gaussian peaks. Our local structure results reveal a piece of evidence for unusual bond

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Kleiner, Karin, Claire A. Murray, Cristina Grosu, et al. "On the Origin of Reversible and Irreversible Reactions in LiNi_xCo_(1−x)/2Mn_(1−x)/2O₂." Journal of The Electrochemical Society 168, no. 12 (2021): 120533. http://dx.doi.org/10.1149/1945-7111/ac3c21.

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Bond formation and breakage is crucial upon energy storage in lithium transition metal oxides (LiMeO2, Me = Ni, Co, Mn), i.e., the conventional cathode materials in Li ion batteries. Near-edge X-ray absorption finestructure spectroscopy (NEXAFS) of the Me L and O K edge performed upon the first discharge of LiNixCo(1−x)/2Mn(1−x)/2O2 (x = 0.33: NCM111, x = 0.6: NCM622, x = 0.8: NCM811) in combination with charge transfer multiplet (CTM) calculations provide unambiguous evidence that redox reactions in NCMs proceed via a reversible oxidation of Ni associated with the formation of covalent bonds

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Taddese, Bruck, Lisa M. Simpson, Ian D. Wall, et al. "G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment." Biochemical Society Transactions 40, no. 2 (2012): 394–99. http://dx.doi.org/10.1042/bst20110755.

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Our previously derived models of the active state of the β2-adrenergic receptor are compared with recently published X-ray crystallographic structures of activated GPCRs (G-protein-coupled receptors). These molecular dynamics-based models using experimental data derived from biophysical experiments on activation were used to restrain the receptor to an active state that gave high enrichment for agonists in virtual screening. The β2-adrenergic receptor active model and X-ray structures are in good agreement over both the transmembrane region and the orthosteric binding site, although in some re

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Batchelor, Raymond J., Thomas Birchall, and Romolo Faggiani. "Complex formation between cuprous iodide and phenyl phosphine: a nuclear magnetic resonance and X-ray crystallographic study." Canadian Journal of Chemistry 63, no. 4 (1985): 928–34. http://dx.doi.org/10.1139/v85-154.

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The X-ray crystal structure of di-μ-iodobis[bis(phenylphosphine)copper(I)] has been determined: R1 = 0.0460. The crystals were monoclinic, space group Cc, a = 10.625(2) Å, b = 25.115(8) Å, c = 11.361(2) Å, β = 105.929(15)°, fw = 821.28, and Z = 4. The molecular structure consists of two CuI(C6H5PH2)2 units bridged via the iodines so that each copper achieves tetrahedral coordination. Nuclear magnetic resonance data provides evidence that the phenylphosphines remain coordinated in solution but undergo rapid exchange at room temperature.

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Moural, Timothy W., Dawanna Shar-Day White, Cindy J. Choy, Chulhee Kang, and Clifford E. Berkman. "Crystal Structure of Phosphoserine BlaC from Mycobacterium tuberculosis Inactivated by Bis(Benzoyl) Phosphate." International Journal of Molecular Sciences 20, no. 13 (2019): 3247. http://dx.doi.org/10.3390/ijms20133247.

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Mycobacterium tuberculosis, the pathogen responsible for tuberculosis (TB), is the leading cause of death from infectious disease worldwide. The class A serine β-lactamase BlaC confers Mycobacterium tuberculosis resistance to conventional β-lactam antibiotics. As the primary mechanism of bacterial resistance to β-lactam antibiotics, the expression of a β-lactamase by Mycobacterium tuberculosis results in hydrolysis of the β-lactam ring and deactivation of these antibiotics. In this study, we conducted protein X-ray crystallographic analysis of the inactivation of BlaC, upon exposure to the inh

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Durchschlag, Helmut, Peter Zipper, and Angelika Krebs. "A comparison of protein models obtained by small-angle X-ray scattering and crystallography." Journal of Applied Crystallography 40, no. 6 (2007): 1123–34. http://dx.doi.org/10.1107/s0021889807045219.

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The technique of small-angle scattering can be used advantageously for deriving the shape of proteins in solution. Presently, advancedab initioapproaches allow the reliable automated reconstruction of particle shapes. In particular, the procedures based on simulated annealing such asDAMMINin combination with tight constraints turn out to be highly qualified for establishing realistic models. The appearance of the models, the comparison of experimental and calculated scattering profiles, and the agreement of both structural and hydrodynamic parameters can be used as evaluation criteria. In addi

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Savin, J. Alejandro, C. Gabriela Ávila-Ortíz, Marco Antonio Leyva-Ramírez, and Eusebio Juaristi. "X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis." Acta Crystallographica Section C Structural Chemistry 80, no. 1 (2024): 15–20. http://dx.doi.org/10.1107/s2053229623010781.

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The synthesis of a chiral isothiourea, namely, (4aR,8aR)-3-phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-b]thiazol-9-ium bromide, C15H17N2S+·Br−, with potential organocatalytic and anti-inflammatory activity is reported. The preparation of the heterocycle of interest was carried out in two high-yielding steps. The hydrobromide salt of the isothiourea of interest provided suitable crystals for X-ray diffraction analysis, the results of which are reported. Salient observations from this analysis are the near perpendicular arrangement of the phenyl ring and the mean plane of the heterocycle

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Ren, Yuping, Hong Zhao, Liqing Wang, et al. "Evidence of a novel intermetallic Mg7Ag3 phase in Mg–Ag binary alloy system." Journal of Applied Crystallography 51, no. 3 (2018): 844–48. http://dx.doi.org/10.1107/s160057671800599x.

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A novel intermetallic Mg7Ag3 phase in the Mg–Ag binary alloy system at 573 and 623 K was discovered by the diffusion couple technique combined with the equilibrated alloy method. The composition and crystal structure of the Mg7Ag3 phase were identified via scanning electron microscopy/energy dispersive spectrometry, X-ray diffractometry (XRD), electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). The refinement of the XRD patterns was performed by Rietveld analysis. The XRD data have shown that Mg7Ag3 crystallizes in a body-centered crystal structure with Immm/ort

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Jiang, Xiao, Xichuan Yang, Changzhi Zhao, Kun Jin, and Licheng Sun. "Electrogenerated Chemiluminescence of a Series of Donor−Acceptor Molecules and X-ray Crystallographic Evidence for the Reaction Mechanisms." Journal of Physical Chemistry C 111, no. 26 (2007): 9595–602. http://dx.doi.org/10.1021/jp071015n.

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Sparr, Christof, Evdokiya Salamanova, W. Bernd Schweizer, Hans Martin Senn, and Ryan Gilmour. "Theoretical and X-ray Crystallographic Evidence of a Fluorine-Imine Gauche Effect: An Addendum to Dunathan’s Stereoelectronic Hypothesis." Chemistry - A European Journal 17, no. 32 (2011): 8850–57. http://dx.doi.org/10.1002/chem.201100644.

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Moreau, Christophe, Gianluca Cioci, Marina Iannello, et al. "Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties." IUCrJ 3, no. 6 (2016): 408–19. http://dx.doi.org/10.1107/s2052252516012847.

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Calreticulin (CRT) is a multifaceted protein, initially discovered as an endoplasmic reticulum (ER) chaperone protein, that is essential in calcium metabolism. Various implications in cancer, early development and immunology have been discovered more recently for CRT, as well as its role as a dominant `eat-me' prophagocytic signal. Intriguingly, cell-surface exposure/secretion of CRT is among the infective strategies used by parasites such asTrypanosoma cruzi,Entamoeba histolytica,Taenia solium,Leishmania donovaniandSchistosoma mansoni. Because of the inherent flexibility of CRTs, their analys

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43

Noor, Awal. "Crystallographic Evidence of η1-Coordination of Bulky Aminopyridine in Halide-Containing Iron (II) Complexes". Crystals 12, № 5 (2022): 697. http://dx.doi.org/10.3390/cryst12050697.

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Reaction of N-(2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (ApH) in equimolar ratio with anhydrous FeBr2 and FeI2 in tetrahydrofuran (THF) afforded, after workup in toluene, the first examples of mono(aminopyridine) Fe(II) complexes, [ApHFeBr(µ-Br)]2 (1) and [ApHFeI2(thf)] (2), respectively. X-ray analysis shows 1 to be dimeric, whereas compound 2 is monomeric. In both cases, aminopyridine ligands show rare η1-coordination to Fe through pyridine nitrogen atom. Compound 1 exhibits intramolecular N–H⋯Br hydrogen bonds [3.363 Å] with an N–H⋯Br angle of 158.84°. Hirsh

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Gomila, Rosa M., and Antonio Frontera. "Crystallographic and Theoretical Study of Osme Bonds in Nitrido-Osmium(VI) Complexes." Inorganics 10, no. 9 (2022): 133. http://dx.doi.org/10.3390/inorganics10090133.

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Osme bonds have been recently defined as the attractive interaction between an element of group 8 acting as an electrophile and any atom or group of atoms acting as a nucleophile. To date, the known examples of osme bonds in X-ray structures involve mostly the highly reactive OsO4 and amines and amine oxides. In this work, evidence supporting the existence of osme bonds in osmium(VI) derivatives is reported. In particular, nitrido-osmium(VI) complexes that present square-pyramidal geometries are well disposed to participate in osme bonds opposite to the Os≡N bond. By using a combination of exp

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Birnbaum, George I., Dennis D. Klug, John A. Ripmeester, and John S. Tse. "Crystal structure and infrared spectra of an inclusion compound of cyclotriveratrylene and water." Canadian Journal of Chemistry 63, no. 11 (1985): 3258–63. http://dx.doi.org/10.1139/v85-539.

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A crystal grown by slow evaporation from a solution of cyclotriveratrylene (CTV) in toluene was found to be an inclusion compound with water as the only encaged guest. Its stoichiometry is C27H30O6•xH2O (x = 0.16) and it belongs to the monoclinic space group C2/c, with a = 24.216(21), b = 9.636(2), c = 23.117(4) Å, β = 118.08(5)°, Z = 8. X-ray intensity data were measured with a diffractometer and the structure was solved by direct methods. Least-squares refinement, which included all hydrogen atoms of the host molecule, converged at R = 0.046 for 3986 observed reflections. The geometry of the

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Yamaguchi, T., K. Akao, A. Takashina, et al. "X-ray crystallographic evidence for the simultaneous presence of axial and rhombic sites in cupredoxins: atomic resolution X-ray crystal structure analysis of pseudoazurin and DFT modelling." RSC Advances 6, no. 91 (2016): 88358–65. http://dx.doi.org/10.1039/c6ra19282c.

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Song, Yueting, Shanrong Zhao, and Chang Xu. "Crystallographic orientation relationships between quartz and feldspar in myrmekite: a case study in monzodiorite from Meichuan pluton, China." Mineralogical Magazine 85, no. 3 (2021): 406–15. http://dx.doi.org/10.1180/mgm.2021.39.

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AbstractMyrmekites occurring in monzodiorite from the Meichuan pluton in the Dabie ultrahigh-pressure metamorphic belt were investigated. The petrographic evidence demonstrates a metasomatic origin for myrmekite formation at the scale of individual alkali feldspar grains, and that the myrmekitic quartz and plagioclase matrix are generated simultaneously replacing precursor feldspar. Energy-dispersive X-ray spectroscopy and electron microprobe analysis indicate a low anorthite content in the narrow rim of host plagioclase near the myrmekite–alkali-feldspar interface. The Ca2+, Na+ proportion of

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48

Merlini, M., W. A. Crichton, J. Chantel, J. Guignard, and S. Poli. "Evidence of interspersed co-existing CaCO3-III and CaCO3-IIIb structures in polycrystalline CaCO3 at high pressure." Mineralogical Magazine 78, no. 2 (2014): 225–33. http://dx.doi.org/10.1180/minmag.2014.078.2.01.

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AbstractNew experimental data are reported on high-pressure polymorphism of CaCO3. The CaCO3-III phase was stabilized using a large-volume press device and high-resolution X-ray powder diffraction (XRPD) patterns were collected from a few mm3 of powder sample. The interpretation of XRPD indicates that CaCO3-III and CaCO3-IIIb structures are present simultaneously and are in similar proportions. The lack of any unindexed peaks demonstrates that these two polymorphs are the only phases in this experiment, indicating that CaCO3-III and CaCO3-IIIb are the structures most likely to occur above 2.5

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Dibble, David J., Joseph W. Ziller, and K. A. Woerpel. "Spectroscopic and X-ray Crystallographic Evidence for Electrostatic Effects in 4-Substituted Cyclohexanone-Derived Hydrazones, Imines, and Corresponding Salts." Journal of Organic Chemistry 76, no. 19 (2011): 7706–19. http://dx.doi.org/10.1021/jo200950s.

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50

Alyea, Elmer C., George Ferguson, John Malito, and Barbara Ruhl. "Monomeric (trimesitylphosphine)copper(I) bromide. X-ray crystallographic evidence for the first two-coordinate copper(I) phosphine halide complex." Inorganic Chemistry 24, no. 23 (1985): 3719–20. http://dx.doi.org/10.1021/ic00217a001.

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