己基 1-己基-2-氧代-1,2-二氢喹啉-4-羧酸酯的晶体结构和 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.
作者信息
Bouzian Younos, Kansiz Sevgi, Mahi Lhassane, Ahabchane Noureddine Hamou, Mague Joel T, Dege Necmi, Karrouchi Khalid, 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.
Department of Fundamental Sciences, Faculty of Engineering, Samsun University, Samsun 55420, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Apr 9;76(Pt 5):642-645. doi: 10.1107/S2056989020004521. eCollection 2020 May 1.
The asymmetric unit of the title compound, CHNO, comprises of one mol-ecule. The mol-ecule is not planar, with the carboxyl-ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol-ecules are linked by C-H⋯O hydrogen bonds into chains running parallel to [001]. Slipped π-π stacking inter-actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and mol-ecular electrostatic potential surfaces were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (72%), O⋯H/H⋯O (14.5%) and C⋯H/H⋯C (5.6%) inter-actions.
标题化合物CHNO的不对称单元由一个分子组成。该分子不是平面的，羧酸酯基团与杂环倾斜33.47 (4)°。单个分子通过C-H⋯O氢键连接成平行于[001]的链。喹啉部分之间的滑移π-π堆积相互作用将这些链连接成平行于(100)延伸的层。使用 Hirshfeld 表面分析、二维指纹图谱和分子静电势表面来量化晶体中存在的分子间相互作用，表明晶体堆积的最重要贡献来自H⋯H（72%）、O⋯H/H⋯O（14.5%）和C⋯H/H⋯C（5.6%）相互作用。
Zotero 插件