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2-氯苯甲酸2-(4-硝基苯基)-2-氧代乙酯的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl 2-chloro-benzoate.

作者信息

Sheshadri S N, Chidan Kumar C S, Naveen S, Veeraiah M K, Raghava Reddy Kakarla, Warad Ismail

机构信息

Department of Chemistry, GSSS Institute of Engineering and Technology for Women, Mysuru 570 016, Karnataka, India.

Department of Engineering Chemistry, Vidya Vikas Institute of, Engineering & Technology, Visvesvaraya Technological University, Alanahally, Mysuru 570 028, Karnataka, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Oct 31;75(Pt 11):1792-1796. doi: 10.1107/S2056989019014336. eCollection 2019 Nov 1.

Abstract

The title compound, CHClNO, is relatively planar with the two aromatic rings being inclined to each other by 3.56 (11)°. The central -C(=O)-C-O-C(=O)- bridge is slightly twisted, with a C-C-O-C torsion angle of 164.95 (16)°. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯Cl hydrogen bonds, forming layers parallel to the (101) plane. The layers are linked by a further C-H⋯O hydrogen bond, forming a three-dimensional supra-molecular structure. There are a number of offset π-π inter-actions present between the layers [inter-centroid distances vary from 3.8264 (15) to 3.9775 (14) Å]. Hirshfeld surface analyses, the surfaces, electrostatic potential and two-dimensional fingerprint plots were examined to verify the contributions of the different inter-molecular contacts within the supra-molecular structure. The shape-index surface shows that two sides of the mol-ecule are involved in the same contacts with neighbouring mol-ecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

摘要

标题化合物CHClNO相对呈平面结构,两个芳香环相互倾斜3.56 (11)°。中心-C(=O)-C-O-C(=O)-桥略有扭曲,C-C-O-C扭转角为164.95 (16)°。在晶体中,分子通过C-H⋯O和C-H⋯Cl氢键相连,形成平行于(101)平面的层。这些层通过另一个C-H⋯O氢键相连,形成三维超分子结构。层间存在若干偏移π-π相互作用[质心间距在3.8264 (15)至3.9775 (14) Å之间变化]。进行了 Hirshfeld 表面分析、表面、静电势和二维指纹图谱分析,以验证超分子结构中不同分子间相互作用的贡献。形状指数表面表明分子的两侧与相邻分子的接触方式相同,曲率图显示出平面堆积特征的平坦表面区域。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eddf/6829745/56870768b672/e-75-01792-fig1.jpg

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