一种新型苯二氮䓬衍生物的晶体结构与 Hirshfeld 表面分析：4 - 二氯甲基 - 2,3 - 二氢 - 1H - 1,5 - 苯并二氮杂䓬 - 2 - 酮
Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di-chloro-methyl-2,3-di-hydro-1-1,5-benzodiazepin-2-one.
作者信息
Chkirate Karim, Kansiz Sevgi, Karrouchi Khalid, Mague Joel T, Dege Necmi, Essassi El Mokhtar
机构信息
Laboratory of Heterocyclic Organic Chemistry URAC 21, Pole of Competence Pharmacochemistry, Av Ibn Battouta, BP 1014, Faculty of Sciences, Mohammed V University, Rabat, Morocco.
Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, 55139, Kurupelit, Samsun, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2019 Jan 1;75(Pt 1):33-37. doi: 10.1107/S205698901801681X.
In the title compound, CHClNO, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked by C-H⋯π inter-actions, forming layers lying parallel to (10). The roles of the inter-molecular inter-actions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl⋯H/H⋯Cl (30.5%) and H⋯H (22.5%) inter-actions.
在标题化合物CHClNO中，七元二氮杂䓬环呈船形构象。苯并二氮杂䓬单元的两个环的平均平面相互倾斜22.05 (6)°。在晶体中，分子通过N-H⋯O氢键对相连，形成具有(8)环 motif的反演二聚体。二聚体通过C-H⋯π相互作用相连，形成平行于(10)的层。使用 Hirshfeld 表面分析阐明了分子间相互作用在晶体堆积中的作用；最重要的贡献来自Cl⋯H/H⋯Cl (30.5%) 和H⋯H (22.5%) 相互作用。
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