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

The benzimidazole moiety in the title mol-ecule, C<sub>19</sub>H<sub>25</sub>N<sub>5</sub>O, 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 <i>via</i> the dispersion energy contributions in the title compound.

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Journal
Acta Crystallographica Section E Crystallographic Communications
Published
2024-09-30
DOI
https://doi.org/10.1107/s2056989024008703
Primary Topic
Synthesis and Characterization of Heterocyclic Compounds
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article
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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

Ahmed Mazzah, Olivier Blacque, Nada Kheira Sebbar, Tuncer Hökelek et al.
Acta Crystallographica Section E Crystallographic Communications
Synthesis and Characterization of Heterocyclic Compounds
article

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

Ahmed Mazzah, Olivier Blacque, Nada Kheira Sebbar, Tuncer Hökelek, Zakaria Benzekri, Hassan Cherkaoui, Zakaria El Atrassi
article en

Abstract

The benzimidazole moiety in the title mol-ecule, C<sub>19</sub>H<sub>25</sub>N<sub>5</sub>O, 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 <i>via</i> the dispersion energy contributions in the title compound.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 80(10)
Mohammed V University (MA), ZHAW Zurich University of Applied Sciences (CH), University of Zurich (CH), Université Ibn Zohr (MA), Hacettepe University (TR)
Affordable and clean energy
Openalex Percentile: Top 88%
Synthesis and Characterization of Heterocyclic Compounds
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