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Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-di­hydro-1H-1,3-benzo­diazol-2-one

The title compound, C(17)H(14)N(2)O, is built up from the planar benzo­diazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzo­diazole plane, where the benzyl group is inclined by 68.91 (7)° to the benzo­diazole unit. In the crystal, t...

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Detalles Bibliográficos
Autores principales: Saber, Asmaa, Sebbar, Nada Kheira, Hökelek, Tuncer, El hafi, Mohamed, Mague, Joel T., Essassi, El Mokhtar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281085/
https://www.ncbi.nlm.nih.gov/pubmed/30574385
http://dx.doi.org/10.1107/S2056989018016298
Descripción
Sumario:The title compound, C(17)H(14)N(2)O, is built up from the planar benzo­diazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzo­diazole plane, where the benzyl group is inclined by 68.91 (7)° to the benzo­diazole unit. In the crystal, the mol­ecules are linked via inter­molecular C—H(Bnzdzl)⋯O and C—H(Bnzy)⋯O (Bnzdzl = benzo­diazole and Bnzy = benz­yl) 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) inter­actions. 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%) inter­actions.