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Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di-chloro-methyl-2,3-di-hydro-1H-1,5-benzodiazepin-2-one.

ABSTRACT: In the title compound, C10H8Cl2N2O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C-H⋯π inter-actions, forming layers lying parallel to (10). The roles of the inter-molecular inter-actions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl⋯H/H⋯Cl (30.5%) and H⋯H (22.5%) inter-actions.

SUBMITTER: Chkirate K 

PROVIDER: S-EPMC6323885 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di-chloro-methyl-2,3-di-hydro-1<i>H</i>-1,5-benzodiazepin-2-one.

Chkirate Karim K   Kansiz Sevgi S   Karrouchi Khalid K   Mague Joel T JT   Dege Necmi N   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20190101 Pt 1

In the title compound, C<sub>10</sub>H<sub>8</sub>Cl<sub>2</sub>N<sub>2</sub>O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an <i>R</i> <sup>2</sup> <sub>2</sub>(8) ring motif. The dimers are linked by C-H⋯π inter-actions, forming layers lying parallel to (10). The roles  ...[more]

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