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

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Atıf İçin Kopyala

El Atrassi Z., Benzekri Z., Blacque O., HÖKELEK T., Mazzah A., Cherkaoui H., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.80, ss.1075-1080, 2024 (ESCI)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 80
• Basım Tarihi: 2024
• Doi Numarası: 10.1107/s2056989024008703
• Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
• Sayfa Sayıları: ss.1075-1080
• Hacettepe Üniversitesi Adresli: Evet

Özet

The benzimidazole moiety in the title molecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C-H center dot center dot center dot O hydrogen bonds link the molecules into a network structure. There are no pi-pi interactions present but two weak C-H center dot center dot center dot pi (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 center dot center dot center dot H (62.0%), H center dot center dot center dot C/C center dot center dot center dot H (16.1%), H center dot center dot center dot N/N center dot center dot center dot H (13.7%) and H center dot center dot center dot O/O center dot center dot center dot 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.