(E)-7-(4-Nitro#173;phen#173;yl)diazen#173;yl-3a-(p-tol#173;yl)-2,3,3a,4-tetra#173;hydro-1H-benzodpyrrolo#173;1,2-aimidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto#173;nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter#173;molecular inter#173;actions

Grinev V.S.; Babkina N.V.; Yegorova A.Y.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >(E)-7-(4-Nitro#173;phen#173;yl)diazen#173;yl-3a-(p-tol#173;yl)-2,3,3a,4-tetra#173;hydro-1H-benzodpyrrolo#173;1,2-aimidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto#173;nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter#173;molecular inter#173;actions

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(E)-7-(4-Nitro#173;phen#173;yl)diazen#173;yl-3a-(p-tol#173;yl)-2,3,3a,4-tetra#173;hydro-1H-benzodpyrrolo#173;1,2-aimidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto#173;nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter#173;molecular inter#173;actions

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In the crystal structure of the title compound, C23H19N5O3#183;0.58C2H6OS#183;0.42C2H3N, prepared by the azo coupling of the 4-nitro#173;phenyl#173;diazo#173;nium salt with 3a-(p-tol#173;yl)-2,3,3a,4-tetra#173;hydro-1H-benzodpyrrolo#173;1,2-aimidazol-1-one, the azo mol#173;ecules are linked by N#8212;H#8943;O hydrogen bonds into chains along the a-axis direction, and by the #960;#8211;#960; inter#173;action into 101 chains. The dimethyl sulfoxide and aceto#173;nitrile solvent mol#173;ecules occupy the same positions, with populations of 0.585#8197;(3) and 0.415#8197;(3), respectively. These mol#173;ecules take part in C#8212;H#8943;O(N) and C#8212;H#8943;#960; contacts. The energy of the #960;#8211;#960; inter#173;actions was estimated using DFT calculations. The Hirshfeld mol#173;ecular surface analysis revealed the positions of the most important inter#173;molecular contacts, such as hydrogen bonds and #960;#8211;#960; inter#173;actions.

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来源
《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第10期|1590-1594|共5页
作者
Grinev V.S.; Babkina N.V.; Yegorova A.Y.;
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Institute of Chemistry, N.G. Chernyshevsky National Research Saratov State University, Astrakhanskaya ul. 83, Saratov 410012, Russian Federation;

Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, Prospekt Entuziastov 13, Saratov 410049, Russian Federation;

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CRYSTAL STRUCTURE; X-RAY DIFFRACTION ANALYSIS; PI-PI INTERACTIONS; DFT CALCULATIONS; ENERGY OF PI-PI INTERACTIONS; HIRSHFELD ANALYSIS; AZO DYE;

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机译：N-f2-(2-chlorothieno3,2-dpyrimidin-4-yl)aminoethylg-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study

(E)-7-(4-Nitro#173;phen#173;yl)diazen#173;yl-3a-(p-tol#173;yl)-2,3,3a,4-tetra#173;hydro-1H-benzodpyrrolo#173;1,2-aimidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto#173;nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter#173;molecular inter#173;actions

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