( E )-7-[(4-Nitro-phen-yl)diazen-yl]-3a-( p -tol-yl)-2,3,3a,4-tetra-hydro-1 H -benzo[ d ]pyrrolo-[1,2- a ]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto-nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter-molecular inter-actions

• Published in: Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2017-10, Vol.73 (Pt 10), p.1590
• Main Authors: Grinev, Vyacheslav S, Babkina, Natalya V, Yegorova, Alevtina Yu
• Format: Article
• Language: English
• ISSN: 2056-9890; 2056-9890

In the crystal structure of the title compound, C H N O ·0.58C H OS·0.42C H N, prepared by the azo coupling of the 4-nitro-phenyl-diazo-nium salt with 3a-( -tol-yl)-2,3,3a,4-tetra-hydro-1 -benzo[ ]pyrrolo-[1,2- ]imidazol-1-one, the azo mol-ecules are linked by N-H⋯O hydrogen bonds into chains along the -axis direction, and by the π-π inter-action into [101] chains. The dimethyl sulfoxide and aceto-nitrile solvent mol-ecules occupy the same positions, with populations of 0.585 (3) and 0.415 (3), respectively. These mol-ecules take part in C-H⋯O(N) and C-H⋯π contacts. The energy of the π-π inter-actions was estimated using DFT calculations. The Hirshfeld mol-ecular surface analysis revealed the positions of the most important inter-molecular contacts, such as hydrogen bonds and π-π inter-actions.