1-癸基-2,3-二氢-1-苯并咪唑-2-酮的晶体结构、 Hirshfeld表面分析及相互作用能计算
Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1-benzimidazol-2-one.
作者信息
Ait Elmachkouri Younesse, Saber Asmaa, Irrou Ezaddine, Amer Bushra, Mague Joel T, Hökelek Tuncer, Labd Taha Mohamed, Sebbar Nada Kheira, Essassi El Mokhtar
机构信息
Laboratoire de Chimie Appliquée et Environnement, Equipe de Chimie Bioorganique Appliquée, Faculté des Sciences, Université Ibn Zohr, Agadir, Morocco.
Laboratoire de Chimie Organique Hétérocyclique URAC 21, Pôle de Compétence Pharmacochimie, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Apr 27;77(Pt 5):559-563. doi: 10.1107/S2056989021004291. eCollection 2021 May 1.
The title mol-ecule, CHNO, adopts an L-shaped conformation, with the straight -decyl chain positioned nearly perpendicular to the di-hydro-benzimidazole moiety. The di-hydro-benzimidazole portion is not quite planar as there is a dihedral angle of 1.20 (6)° between the constituent planes. In the crystal, N-H⋯O hydrogen bonds form inversion dimers, which are connected into the three-dimensional structure by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (75.9%), H⋯C/C⋯H (12.5%) and H⋯O/O⋯H (7.0%) inter-actions. Based on computational chemistry using the CE-B3LYP/6-31 G(d,p) energy model, C-H⋯O hydrogen bond energies are -74.9 (for N-H⋯O) and -42.7 (for C-H⋯O) kJ mol.
标题分子CHNO呈L形构象，直链癸基几乎垂直于二氢苯并咪唑部分。二氢苯并咪唑部分并非完全平面，其组成平面之间的二面角为1.20 (6)°。在晶体中，N-H⋯O氢键形成反演二聚体，这些二聚体通过C-H⋯O氢键和C-H⋯π(环)相互作用连接成三维结构。 Hirshfeld表面分析表明，晶体堆积中最重要的贡献来自H⋯H (75.9%)、H⋯C/C⋯H (12.5%)和H⋯O/O⋯H (7.0%)相互作用。基于使用CE-B3LYP/6-31 G(d,p)能量模型的计算化学，C-H⋯O氢键能分别为-74.9（对于N-H⋯O）和-42.7（对于C-H⋯O）kJ mol。
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