2-[双-(1-甲基-1-吲哚-3-基)甲基]苯甲酸的晶体结构与 Hirshfeld 分析

Sapari Suhaila, Wong Sheryn, Ngatiman Mohammad Fadzlee, Misral Huda, Hasbullah Siti Aishah

Centre of Advanced Materials and Renewable Resources, Faculty of Science and Technology, National University of Malaysia, 43600 UKM Bangi, Selangor, Malaysia.

Center for Research and Instrumentation Management, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia.

Acta Crystallogr E Crystallogr Commun. 2018 Oct 16;74(Pt 11):1580-1583. doi: 10.1107/S2056989018014160. eCollection 2018 Nov 1.

In the title compound, CHNO, the dihedral angles between the 1-methyl-indole units ( and ) and the benzoic acid moiety () are / = 64.87 (7), / = 80.92 (8) and / = 75.05 (8)°. An intra-molecular C-H⋯O inter-action arising from the methyne group helps to establish the conformation. In the crystal, (8) carb-oxy-lic acid inversion dimers linked by pairs of O-H⋯O hydrogen bonds are observed. A Hirshfeld surface analysis shows that the greatest contributions are from H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts (percentage values = 54.6%, 29.6% and 10.1%, respectively).

在标题化合物CHNO中，1-甲基吲哚单元（和）与苯甲酸部分（）之间的二面角分别为/ = 64.87 (7)°、/ = 80.92 (8)°和/ = 75.05 (8)°。次甲基基团产生的分子内C-H⋯O相互作用有助于确定构象。在晶体中，观察到通过O-H⋯O氢键对连接的（8）个羧酸反转二聚体。 Hirshfeld表面分析表明，最大贡献来自H⋯H、C⋯H/H⋯C和O⋯H/H⋯O接触（百分比值分别为54.6%、29.6%和10.1%）。