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Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-1-yl]meth-yl}-3-(prop-1-en-2-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-2-one.

ABSTRACT: In the title compound, C21H20N4O2, the intra-molecular C-H⋯O hydrogen-bonded benzo-diazo-lone moieties are planar to within 0.017 (1) and 0.026 (1) Å, and are oriented at a dihedral angle of 57.35 (3)°. In the crystal, two sets of inter-molecular C-H⋯O hydrogen bonds generate layers parallel to the bc plane. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.8%), H⋯C/C⋯H (30.7%) and H⋯O/O⋯H (11.2%) inter-actions.

SUBMITTER: Saber A 

PROVIDER: S-EPMC6281105 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-di-hydro-1<i>H</i>-1,3-benzo-diazol-1-yl]meth-yl}-3-(prop-1-en-2-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   Hni Brahim B   Mague Joel T JT   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20181109 Pt 12

In the title compound, C<sub>21</sub>H<sub>20</sub>N<sub>4</sub>O<sub>2</sub>, the intra-molecular C-H⋯O hydrogen-bonded benzo-diazo-lone moieties are planar to within 0.017 (1) and 0.026 (1) Å, and are oriented at a dihedral angle of 57.35 (3)°. In the crystal, two sets of inter-molecular C-H⋯O hydrogen bonds generate layers parallel to the <i>bc</i> plane. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯  ...[more]

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