Crystal structure, Hirshfeld surface analysis, and calculations of inter-molecular inter-action energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)meth-yl]-3-(1-methyl-ethen-yl)-benzimidazol-2-one.

ABSTRACT: The benzimidazole moiety in the title mol-ecule, C₁₉H₂₅N₅O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into a network structure. There are no π-π inter-actions present but two weak C-H⋯π(ring) inter-actions 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%) inter-actions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.

SUBMITTER: El Atrassi Z 

PROVIDER: S-EPMC11451489 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature