Synthesis, spectroscopic and crystal structure analysis of 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and-3-carboxamide

The preparation of 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide via the intermediate 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is described, along with details of the crystal structure analysis of both compounds

Synthesis, Spectroscopic and Crystal Structure Analysis of 2-(4-Fluorobenzyl)-6-(4-Methoxyphenyl)Imidazo[2,1-B][1,3,4]Thiadiazole and its Morpholinomethyl Derivative

The preparation of 2-(4-fluorobenzyl)-6-(4-methoxyphenyl)-5-morpholin-1-ylmethyl imidazo[2,1-b][1,3,4]thiadiazole via the intermediate 2-(4-fluorobenzyl)-6-(4-methoxyphenyl)Imidazo[2,1-b][1,3,4] thiadiazole is described. Elemental analysis, IR spectrum, 1H NMR and X-ray crystal structure analyses were carried out to determine the compositions and molecular structures of the two compounds. The crystal packing exhibits intermolecular C–H?O, C–H?N, C–H?F and π–π stacking interactions leading to the formation of the supramolecular network

Synthesis, spectroscopic and crystal structure analysis of 2-(4-fluorobenzyl)-6-(4-methoxyphenyl)imidazo2,1-b1,3,4thiadiazole and its morpholinomethyl derivative

The preparation of 2-(4-fluorobenzyl)-6-(4-methoxyphenyl)-5-morpholin-1-ylmethyl imidazo2,1-b1,3,4thiadiazole via the intermediate 2-(4-fluorobenzyl)-6-(4-methoxyphenyl)Imidazo2,1-b1,3,4 thiadiazole is described. Elemental analysis, IR spectrum, 1H NMR and X-ray crystal structure analyses were carried out to determine the compositions and molecular structures of the two compounds. The crystal packing exhibits intermolecular C-H...O, C-H...N, C-H...F and Ï-Ï stacking interactions leading to the formation of the supramolecular network. © 2011

Synthesis, Spectroscopy and Crystal Structure of 2‐Ethyl‐6‐(4‐nitrophenyl)imidazo[2,1‐b] [1,3,4]thiadiazole‐5‐carbaldehyde.

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Synthesis, spectroscopic and crystal structure analysis of a compound with pharmocophoric substituent: 2-cyclohexyl-6-(2-oxo-2H-chromen-3-yl)- imidazo[2,1-b] [1,3,4]thiadiazole-5-carbaldehyde

Imidazo[2,1-b][1,3,4] thiadiazole derivatives are significant for their various pharmacological properties. This paper reports the synthesis and structure of one of them, 2-cyclohexyl-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde. The compound crystallizes in the monoclinic space group P21/c with a=17.316(3)Å, b=6.5420(9)Å, c =17.056(3)Å, β=112.909(2)°, V=1779.7(4)Å3, z=4. The, Imidazo[2,1-b][1,3,4] thiadiazole and the coumarin ring systems are each planar but inclined at an angle of 48.14(2)° towards each other. The crystal structure is stabilized by C–H … O interactions

In silico docking analysis of piperine with cyclooxygenases

The structure of 1-[5-(1,3-benzodioxol- 5-yl)-1-oxo-2,4- pentadienyl]piperidine (Piperine), C17H19O3N, a versatile bioactive molecule has been redetermined at 100(2) K by X-ray crystallography to explore their potential utilization in inhibition of prostaglandin release. The crystal structure is stabilized by weak nonclassical intermolecular C-H…O hydrogen bonds and also intermolecular C-H…π interactions. The crystallographic coordinates of the compound were extrapolated to docking studies to elucidate the action of piperine against the enzymes, cyclooxygenases (COX-1 and COX-2) involved in biosynthesis of prostaglandin release. Using AutoDock suite, piperine was docked at the binding site of COX-1 and COX-2 enzyme and a strong affinity (-9.06kcal/mol, Ki =227.73nM and -8.77kcal/mol, Ki = 375.62nM, respectively) was formed by Hydrogen bonds and hydrophobic interactions. These results suggest that piperine can be a promising lead for the development of COX family inhibitors

Synthesis, spectroscopic and crystal structure analysis of two dihydropyrimidines

The preparation of two reduced pyrimidine derivatives, ethyl 3-acetyl-4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5- carboxylate and ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4- tetrahydropyrimidine-5-carboxylate, is described, along with details of their crystal structure analysis

Ethyl 3-acetyl-4-(4-methoxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro- pyrimidine-5-carboxyl-ate

The crystal structure of the title compound, C17H20N2O5, is stabilized by C - H⋯O and N - H⋯O hydrogen bonds. © International Union of Crystallography 2007

Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5- carboxylate

In the title compound, C14H15N3C 4S, the tetrahydropyrimidine ring adopts a half-boat form. There are intermolecular N-Hâ¯O hydrogen bonds and Ï-Ï stacking interactions. © 2006 International Union of Crystallography All rights reserved

5,7-syn-Bis(trimethyl-silyl)-5-nor-bornene-2,3-endo-dicarboxylic acid: A rare co-existence of dimeric and catemeric synthons

The crystal and mol-ecular structure of the title compound, C15H26O4Si2, reveals a self-assembly facilitated via the rare co-existence of dimeric and catemeric patterns, which is attributed to the influence of the trimethyl-silyl groups. The structure is dicussed in the context of a database search and subsequent analysis of structures of cis-1,2-dicarboxylic acids. © 2008