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Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1H-benzimidazol-2-one.

ABSTRACT: The title mol-ecule, C17H26N2O, 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 1.20 (6)° between the constituent planes. In the crystal, N-H⋯O hydrogen bonds form inversion dimers, which are connected into the three-dimensional structure by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (75.9%), H⋯C/C⋯H (12.5%) and H⋯O/O⋯H (7.0%) inter-actions. Based on computational chemistry using the CE-B3LYP/6-31 G(d,p) energy model, C-H⋯O hydrogen bond energies are -74.9 (for N-H⋯O) and -42.7 (for C-H⋯O) kJ mol-1.

SUBMITTER: Ait Elmachkouri Y 

PROVIDER: S-EPMC8100272 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1<i>H</i>-benzimidazol-2-one.

Ait Elmachkouri Younesse Y   Saber Asmaa A   Irrou Ezaddine E   Amer Bushra B   Mague Joel T JT   Hökelek Tuncer T   Labd Taha Mohamed M   Sebbar Nada Kheira NK   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20210427 Pt 5

The title mol-ecule, C<sub>17</sub>H<sub>26</sub>N<sub>2</sub>O, adopts an L-shaped conformation, with the straight <i>n</i>-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 1.20 (6)° between the constituent planes. In the crystal, N-H⋯O hydrogen bonds form inversion dimers, which are connected into the three-dimensional structure by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-a  ...[more]

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