Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one

Abstract

The benzimidazole moiety in the title molecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H...O hydrogen bonds link the molecules into a network structure. There are no π–π interactions present but two weak C—H...π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (62.0%), H...C/C...H (16.1%), H...N/N...H (13.7%) and H...O/O...H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.

Keywords

• crystal structure
• benzimidazol-2-one
• triazole
• c—h...π(ring) interaction
• hydrogen bond