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