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.
Authors
- Ahmed Mazzah (ORCID: https://orcid.org/0000-0002-6945-1884)
- Olivier Blacque (ORCID: https://orcid.org/0000-0001-9857-4042)
- Nada Kheira Sebbar (ORCID: https://orcid.org/0000-0003-4944-1010)
- Tuncer Hökelek (ORCID: https://orcid.org/0000-0002-8602-4382)
- Zakaria Benzekri (ORCID: https://orcid.org/0000-0002-6039-6073)
- Hassan Cherkaoui (ORCID: https://orcid.org/0009-0002-9885-2959)
- Zakaria El Atrassi
Institutions
- Mohammed V University (MA)
- ZHAW Zurich University of Applied Sciences (CH)
- University of Zurich (CH)
- Université Ibn Zohr (MA)
- Hacettepe University (TR)
Publication Details
- 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
- Type
- article
- Field-Weighted Citation Impact
- 0.00