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

The benzimidazole moiety in the title molecule, C$_{19}$H$_{25}$N$_{5}$O, 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.

Publication Details

Journal
Zurich Open Repository and Archive (University of Zurich)
Published
2024-10-01
DOI
https://doi.org/10.5167/uzh-268220
Primary Topic
Crystallography and molecular interactions
Type
article
Field-Weighted Citation Impact
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article

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

Zurich Open Repository and Archive (University of Zurich)
Crystallography and molecular interactions
article

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

article en

Abstract

The benzimidazole moiety in the title molecule, C$_{19}$H$_{25}$N$_{5}$O, 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.

Zurich Open Repository and Archive (University of Zurich)
Affordable and clean energy
Openalex Percentile: Top 52%
Crystallography and molecular interactions
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