Crystal structure, Hirshfeld surface analysis, calculations of intermolecular interaction energies and energy frameworks and the DFT-optimized molecular structure of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1H-benzimidazol-2-one
Zakaria El Atrassi,
Mustapha Zouhair,
Olivier Blacque
et al.
Abstract:The benzimidazole entity of the title molecule, C17H21N5O, is almost planar (r.m.s. deviation = 0.0262 Å). In the crystal, bifurcated C—H...O hydrogen bonds link individual molecules into layers extending parallel to the ac plane. Two weak C—H...π(ring) interactions may also be effective in the stabilization of the crystal structure. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H...H (57.9%), H...C/C...H (18.1%) and H...O/O..… Show more
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