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Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-2-one.

ABSTRACT: The title compound, C17H14N2O, is built up from the planar benzo-diazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzo-diazole plane, where the benzyl group is inclined by 68.91 (7)° to the benzo-diazole unit. In the crystal, the mol-ecules are linked via inter-molecular C-HBnzdzl⋯O and C-HBnzy⋯O (Bnzdzl = benzo-diazole and Bnzy = benz-yl) hydrogen bonds, enclosing R 4 4(27) ring motifs, into a network consisting of rectangular layers parallel to the bc plane which are also stacked along the a-axis direction being associated through C-H⋯π (ring) inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (43.6%), H⋯C/C⋯H (42.0%) and H⋯O/O⋯H (8.9%) inter-actions.

SUBMITTER: Saber A 

PROVIDER: S-EPMC6281085 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-di-hydro-1<i>H</i>-1,3-benzo-diazol-2-one.

Saber Asmaa A   Sebbar Nada Kheira NK   Hökelek Tuncer T   El Hafi Mohamed M   Mague Joel T JT   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20181122 Pt 12

The title compound, C<sub>17</sub>H<sub>14</sub>N<sub>2</sub>O, is built up from the planar benzo-diazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzo-diazole plane, where the benzyl group is inclined by 68.91 (7)° to the benzo-diazole unit. In the crystal, the mol-ecules are linked via inter-molecular C-H<sub>Bnzdzl</sub>⋯O and C-H<sub>Bnzy</sub>⋯O (Bnzdzl = benzo-diazole and Bnzy = benz-yl) hydrogen bonds, enclosing <i>R</i> <  ...[more]

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