The title mol-ecule, C(17)H(26)N(2)O, adopts an L-shaped conformation, with the straight n-decyl chain positioned nearly perpendicular to the di-hydro-benzimidazole moiety. The di-hydro-benzimidazole portion is not quite planar as there is a dihedral angle of 1.20â (6)° between the constituent planes. In the crystal, N-Hâ¯O hydrogen bonds form inversion dimers, which are connected into the three-dimensional structure by C-Hâ¯O hydrogen bonds and C-Hâ¯Ï(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from Hâ¯H (75.9%), Hâ¯C/Câ¯H (12.5%) and Hâ¯O/Oâ¯H (7.0%) inter-actions. Based on computational chemistry using the CE-B3LYP/6-31â G(d,p) energy model, C-Hâ¯O hydrogen bond energies are -74.9 (for N-Hâ¯O) and -42.7 (for C-Hâ¯O) kJ mol(-1).
Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1H-benzimidazol-2-one.
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作者:Ait Elmachkouri Younesse, Saber Asmaa, Irrou Ezaddine, Amer Bushra, Mague Joel T, Hökelek Tuncer, Labd Taha Mohamed, Sebbar Nada Kheira, Essassi El Mokhtar
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2021 | 起止号: | 2021 Apr 27; 77(Pt 5):559-563 |
| doi: | 10.1107/S2056989021004291 | ||
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