Results 271 to 280 of about 1,164,097 (304)
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Structural characterization and Hirshfeld surface analysis of racemic baclofen
Journal of Molecular Structure, 2016Abstract The crystal structure of baclofen, (R,S) [4-amino-3-(4-chlorophenyl)butanoic acid], (C10H12ClNO2, Mr = 213.66) has been determined by single crystal X-ray diffraction analysis. The title compound crystallizes in the orthorhombic space group Pbca (No. 61) with a = 9.2704(5), b = 7.0397(4), c = 30.4015(15) A, V = 1984.0(2) A3 and Z = 8.
Lesław Sieroń +2 more
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Журнал структурной химии
A new Schiff base compound of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide was synthesized and characterized through various spectroscopic techniques, including infrared, 1H NMR, 13C NMR spectroscopy and X–ray ...
A. Suhta +4 more
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A new Schiff base compound of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide was synthesized and characterized through various spectroscopic techniques, including infrared, 1H NMR, 13C NMR spectroscopy and X–ray ...
A. Suhta +4 more
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Molecular Crystals and Liquid Crystals
A novel triazole derivative was synthesized and characterized by various spectroscopic techniques such as FTIR, NMR and single crystal X-ray diffraction study.
M. K. Usha +6 more
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A novel triazole derivative was synthesized and characterized by various spectroscopic techniques such as FTIR, NMR and single crystal X-ray diffraction study.
M. K. Usha +6 more
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DFT study and Hirshfeld surface analysis of third polymorph of sulfamerazine
AIP Conference Proceedings, 2016The third polymorph of sulfamerazine crystallized as two molecules per asymmetric unit having orthorhombic system with space group Pna21. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure and to calculate frontier molecular orbitals and Mullikan charge distributions.
Mahesh K. Patel +2 more
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Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative
SSRN Electronic Journal, 2020Formamide (HCONH2), a formic acid amide, has its versatile properties as an intermediate in the agrochemical and pharmaceutical industries and for the production of vitamins and pyrimidines. N-(4-Bromo-Phenyl)-Formamide is a novel derivative of formamide with bromo-phenyl moiety substituted at nitrogen.
Tanvirbanu J. Malek +3 more
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Analysis of the compression of molecular crystal structures using Hirshfeld surfaces
CrystEngComm, 2008The literature and unpublished work have been searched for examples of small molecule single crystal compression studies, for which 13 such studies have been found. These pressure series have been analysed using Hirshfeld surfaces in order to investigate the effect of compression on packing for a range of different organic crystal structures ...
Joshua J. McKinnon +4 more
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Hirshfeld surface analysis of new organotin(IV)-phosphoramide complexes
Journal of Organometallic Chemistry, 2014Abstract Hirshfeld surfaces and two-dimensional fingerprint plots are used to study short intermolecular contacts in new organotin(IV)-phosphoramide complexes, (L1)2Cl2Me2Sn (1), (L2)Cl2Me2Sn (2) and (L3)2Cl2Me2Sn (3) [L1 = (C5H9NH)3PO, L2 = [(CH3)3CNH][C6H5CH2N(CH3)]2PO and L3 = (3-F-C6H4C(O)NH)(N(CH3)C6H11)2PO]. The previously reported structure L3
Samad Shoghpour Bayraq +5 more
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