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

Saber Asmaa, Sebbar Nada Kheira, Hökelek Tuncer, El Hafi Mohamed, Mague Joel T, Essassi El Mokhtar

Laboratoire de Chimie Organique Hétérocyclique URAC 21, Pôle de Compétence Pharmacochimie, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Laboratoire de Chimie Bioorganique Appliquée, Faculté des Sciences, Université Ibn Zohr, Agadir, Morocco.

Acta Crystallogr E Crystallogr Commun. 2018 Nov 22;74(Pt 12):1842-1846. doi: 10.1107/S2056989018016298. eCollection 2018 Dec 1.

The title compound, CHNO, 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-H⋯O and C-H⋯O (Bnzdzl = benzo-diazole and Bnzy = benz-yl) hydrogen bonds, enclosing (27) ring motifs, into a network consisting of rectangular layers parallel to the plane which are also stacked along the -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.

标题化合物CHNO由与苄基和丙炔基取代基相连的平面苯并二唑单元构成。取代基显著偏离苯并二唑平面旋转，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C-H⋯O和C-H⋯O（Bnzdzl = 苯并二唑，Bnzy = 苄基）氢键相连，形成（27）环模式，构成一个由平行于平面的矩形层组成的网络，这些层也沿轴方向堆叠，通过C-H⋯π（环）相互作用相互关联。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%）相互作用。