{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Saber A"],"funding":["Tulane University","Hacettepe University Scientific Research Project Unit","National Science Foundation"],"pagination":["1842-1846"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6281085"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["74(Pt 12)"],"pubmed_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."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pubmed_title":["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."],"pmcid":["PMC6281085"],"funding_grant_id":["1228232","013 D04 602 004"],"pubmed_authors":["Hokelek T","Essassi EM","Sebbar NK","Saber A","El Hafi M","Mague JT"],"additional_accession":[]},"is_claimable":false,"name":"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.","description":"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.","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Dec","modification":"2025-04-05T00:31:36.898Z","creation":"2019-03-27T00:13:26Z"},"accession":"S-EPMC6281085","cross_references":{"pubmed":["30574385"],"doi":["10.1107/S2056989018016298"]}}