Acta Crystallographica Section E: Crystallographic Communications, 2017 In the title compounds, C14H17N5OS (I) and C13H15N5O2S (II), the dihedral angle between the pyrimidine and benzene rings is 58.64 (8)° in (I) and 78.33 (9)° in (II).
Manisha Choudhury +5 more
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Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid : hydrogen-bonded assembly in zero, one, two and three dimensions [PDF]
, 2014 The authors thank ‘Centro de Instrumentacion Cientıfico-Tecnica of Universidad de Jaen’ and the staff for data collection. AP, SAG and CMS thank Colciencias for financial support (grant No. 1102–521–28229). JC thanks the Consejerıa de Innovacion, Ciencia
Cobo, J. +4 more
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Intra- and intermolecular proton transfer in 2,6-diaminopyridinium 4-hydroxypyridin-1-ium-2,6-dicarboxylate [PDF]
, 2012 Chelidamic acid (4-hydroxypyridine-2,6-dicarboxylic acid) and 2,6-diaminopyridine react to form the title salt, C5H8N3+·C7H4NO5-; there are two formula units in the asymmetric unit.
Bolte, Michael, Ton, Quoc-Cuong
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Acta Crystallographica Section E, 2010 In the title melaminium salt, 2,4,6-triamino-1,3,5-triazin-1-ium iodide monohydrate, C3H7N6+·I−·H2O, the components are linked via N—H...O, N—H...N, O—H...I and N—H...I hydrogen bonds ...
Min Min Zhao, Ping Ping Shi
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Crystal structure of melaminium cyanoacetate monohydrate
Acta Crystallographica Section E: Crystallographic Communications, 2020 The asymmetric unit of the title compound, 2,4,6-triamino-1,3,5-triazin-1-ium cyanoacetate monohydrate, C3H7N6+·NCCH2COO−·H2O, consists of a melaminium cation, a cyanoacetate anion and a water molecule, which are connected to each other via N—H...O and O—
Bhawani Sigdel Regmi +2 more
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Methyl 2-(4-ferrocenylbenzamido)thiophene-3-carboxylate and ethyl 2-(4-ferrocenylbenzamido)-1,3-thiazole-4-acetate, a unique ferrocen [PDF]
, 2005 The conformations and hydrogen bonding in the thiophene and thiazole title compounds, [Fe(C₅H₅)(C₂₀H₁₄NO₃S)], (I), and [Fe(C₅H₅)(C₁₉H₁₇N₂O₃S)], (II), are discussed.
Alley, Steven +4 more
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Crystal structure of (5-chloro-2-hydroxyphenyl)(3-methylisoxazolo[5,4-b]pyridin-5-yl)methanone
Acta Crystallographica Section E: Crystallographic Communications, 2015 In the title compound, C14H9ClN2O3, the fused pyridine and isoxazole rings are approximately planar, making a dihedral angle of 1.14 (16)°. The molecule is twisted with the benzene ring and the mean plane through the fused pyridine-isoxazole ring system ...
Rajamani Raja +3 more
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Triammonium Trimetaphosphimate Monohydrate [PDF]
, 1996 Crystals of triammonium cyclo-tri-μ-imido-triphosphate monohydrate, (NH4)3(PO2NH)3.H20, are composed of three ammonium cations, a trimetaphosphimate anion with a chair conformation and a water molecule per asymmetric unit.
Schnick, Wolfgang, Stock, Norbert
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2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate
IUCrData, 2016 In the title molecular salt, C6H10N3O+·C2F3O2−, the pyrimidinium cation is essentially planar, with a maximum deviation of 0.042 (3) Å for all non-H atoms.
Muthaiah Jeevaraj +5 more
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The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra [PDF]
, 2019 Raman and specifically Raman optical activity (ROA) spectroscopy are very sensitive to the solution structure and conformation of biomolecules. Because of this strong conformational sensitivity, density functional theory (DFT) calculations are often used
Bultinck, Patrick +2 more
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