Sheshadri S N, Chidan Kumar C S, Naveen S, Veeraiah M K, Raghava Reddy Kakarla, Warad Ismail
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.
Acta Crystallogr E Crystallogr Commun. 2019 Oct 31;75(Pt 11):1792-1796. doi: 10.1107/S2056989019014336. eCollection 2019 Nov 1.
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.
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。