Suppr超能文献

二乙基(2,2')-3,3'-[1-(8-苯基异喹啉-1-基)-1-吲哚-2,7-二基]二丙烯酸酯的晶体结构与 Hirshfeld 分析

Crystal structure and Hirshfeld analysis of diethyl (2,2')-3,3'-[1-(8-phenyl-isoquinolin-1-yl)-1-indole-2,7-di-yl]diacrylate.

作者信息

Zhang Xue-Jun

机构信息

Department of Orthopedic Surgery, Zhongda Hospital, School of Medicine, Southeast University, Nanjing 210009, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Aug 6;77(Pt 9):895-898. doi: 10.1107/S2056989021007829. eCollection 2021 Sep 1.

Abstract

The mol-ecule of title compound, CHNO, comprises an indole unit (), an iso-quinoline moiety () and a benzene ring (). The dihedral angles between these groups are / = 57.47 (1), / = 18.48 (1) and / = 57.97 (1) °. The ethyl acrylate group at the 2-position is nearly co-planar with the indole unit [3.81 (2)°], while that at the 7-position is distinctly non-coplanar [52.64 (1)°]. Intra-molecular π-π inter-actions between the indole unit and benzene ring help to establish the clip-shaped conformation of the mol-ecule. In the crystal, the mol-ecules are assembled into two-dimensional layers C-H⋯O hydrogen bonds, π-π and C-H⋯π inter-actions. Hirshfeld surface analysis illustrates that the greatest contributions are from H⋯H (63.2%), C⋯H/H⋯C (15.4%) and O⋯H/H⋯O (14.8%) contacts. The terminal CH group of one of the ethyl acrylate side chains is disordered over two positions of equal occupancy.

摘要

标题化合物CHNO的分子由一个吲哚单元()、一个异喹啉部分()和一个苯环()组成。这些基团之间的二面角分别为/ = 57.47 (1)°、/ = 18.48 (1)°和/ = 57.97 (1)°。2-位的丙烯酸乙酯基团与吲哚单元几乎共平面[3.81 (2)°],而7-位的丙烯酸乙酯基团明显不共平面[52.64 (1)°]。吲哚单元与苯环之间的分子内π-π相互作用有助于建立分子的夹子形状构象。在晶体中,分子通过C-H⋯O氢键、π-π和C-H⋯π相互作用组装成二维层。 Hirshfeld表面分析表明,最大贡献来自H⋯H(63.2%)、C⋯H/H⋯C(15.4%)和O⋯H/H⋯O(14.8%)接触。丙烯酸乙酯侧链之一的末端CH基团在两个占有率相等的位置上无序排列。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e5e/8423018/ac5781f0dad4/e-77-00895-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验