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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 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 22;75(Pt 11):1719-1723. doi: 10.1107/S2056989019013975. eCollection 2019 Nov 1.

Abstract

The title com-pound, CHNO, is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09 (5)°. In the crystal, mol-ecules are linked by a pair of C-H⋯O hydrogen bonds, forming inversion dimers, which enclose an (16) ring motif. The dimers are linked by a further pair of C-H⋯O hydrogen-bonds forming ribbons enclosing (26) ring motifs. The ribbons are linked by offset π-π inter-actions [centroid-centroid distances = 3.6754 (6)-3.7519 (6) Å] to form layers parallel to the plane. Through Hirshfeld surface analyses, the surfaces, electrostatic potential and two-dimensional fingerprint (FP) 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 with the same contacts in neighbouring mol-ecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

摘要

标题化合物CHNO相对呈平面状,两个芳香环的平面相互倾斜3.09 (5)°。在晶体中,分子通过一对C—H⋯O氢键相连,形成反演二聚体,其包围着一个(16)环模式。二聚体通过另一对C—H⋯O氢键相连,形成包围着(26)环模式的带状结构。这些带状结构通过偏移π-π相互作用[质心-质心距离 = 3.6754 (6)-3.7519 (6) Å]相连,形成平行于平面的层。通过 Hirshfeld 表面分析,研究了表面、静电势和二维指纹(FP)图,以验证超分子结构中不同分子间接触的贡献。形状指数表面表明,分子的两侧与相邻分子中的相同接触有关,曲率图显示出平面堆积所特有的平坦表面斑块。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba90/6829730/6d6dbddaec85/e-75-01719-fig1.jpg

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