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

Saber A.; Sebbar N.K.; Hkelek T.; El hafi M.; Mague J.T.; Essassi E.M.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

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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

机译：1-苄基-3-（丙-2-炔-1-基）-2,3-二氢-1H-1,3-苯并二唑-2-酮的晶体结构和Hirshfeld表面分析

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The title compound, C17H14N2O, 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—HBnzdzl⋯O and C—HBnzy⋯O (Bnzdzl = benzodiazole and Bnzy = benzyl) hydrogen bonds, enclosing R44(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.

机译：标题化合物C17H14N2O由连接至苄基和丙炔基取代基的平面苯并二唑单元构建。取代基显着地旋转离开苯并二唑平面，其中苄基相对于苯并二唑单元倾斜68.91°（7）°。在晶体中，分子通过分子间的C-HBnzdzlO和C-HBnzy⋯O（Bnzdzl =苯并二唑和Bnzy =苄基）氢键连接，将R44（27）环基团封闭，形成由平行于矩形层的网络组成同样沿a轴方向堆叠的bc平面通过CH-π（环）相互作用而关联。晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H（43.6％），H⋯C / C⋯H（42.0％）和H⋯O / O⋯H（8.9％））的互动。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第12期|共5页
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Saber A.; Sebbar N.K.; Hkelek T.; El hafi M.; Mague J.T.; Essassi E.M.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTUREBENZODIAZOLEHYDROGEN BONDALKYNEHIRSHFELD SURFACE;

机译：晶体结构苯并重氮氢键键合烷基表面;

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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

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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