(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
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چکیده
In the crystal structure of the title compound, C23H19N5O3·0.58C2H6OS·0.42C2H3N, prepared by the azo coupling of the 4-nitro-phenyl-diazo-nium salt with 3a-(p-tol-yl)-2,3,3a,4-tetra-hydro-1H-benzo[d]pyrrolo-[1,2-a]imidazol-1-one, the azo mol-ecules are linked by N-H⋯O hydrogen bonds into chains along the a-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.
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