(E)-7-[(4-Nitrophenyl)diazenyl]-3a-(p-tolyl)-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-acetonitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of intermolecular interactions

Acta Crystallographica Section E: Crystallographic Communications

Natalya V. Babkina¹  Alevtina Yu. Yegorova¹  Vyacheslav S. Grinev¹ 

[1] Institute of Chemistry, N.G. Chernyshevsky National Research Saratov State University, Astrakhanskaya ul. 83, Saratov 410012, Russian Federation;

关键词: crystal structure;    X-ray diffraction analysis;    π–π interactions;    DFT calculations;    energy of π–π interactions;    Hirshfeld analysis;    azo dye;   

DOI  :  10.1107/S2056989017013937

来源: DOAJ

【 摘 要 】

In the crystal structure of the title compound, C23H19N5O3·0.58C2H6OS·0.42C2H3N, prepared by the azo coupling of the 4-nitrophenyldiazonium salt with 3a-(p-tolyl)-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one, the azo molecules are linked by N—H...O hydrogen bonds into chains along the a-axis direction, and by the π–π interaction into [101] chains. The dimethyl sulfoxide and acetonitrile solvent molecules occupy the same positions, with populations of 0.585 (3) and 0.415 (3), respectively. These molecules take part in C—H...O(N) and C—H...π contacts. The energy of the π–π interactions was estimated using DFT calculations. The Hirshfeld molecular surface analysis revealed the positions of the most important intermolecular contacts, such as hydrogen bonds and π–π interactions.

【 授权许可】

Unknown