Kansiz Sevgi, Dege Necmi, Ozturk Seyhan, Akdemir Nesuhi, Tarcan Erdoğan, Arslanhan Ali, Saif Eiad
Samsun University, Faculty of Engineering, Department of Fundamental Sciences, Samsun, 55420, Turkey.
Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, 55139, Samsun, Turkey.
Acta Crystallogr E Crystallogr Commun. 2021 Jan 19;77(Pt 2):138-141. doi: 10.1107/S2056989021000529. eCollection 2021 Feb 1.
The title compound, CHNOS, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group 222. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16 (7)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains extending along the -axis direction. Weak π-π stacking inter-actions along the -axis direction provide additional stabilization of the crystal structure. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by O⋯H (39%) and H⋯H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.
标题化合物CHNOS由5-硝基噻吩-2-甲醛与2-甲基-3-硝基苯胺缩合而成，结晶于正交晶系空间群P212121。在分子中，芳香苯环和噻吩环相互扭曲，二面角为23.16 (7)°。在晶体中，分子通过分子间C—H⋯O氢键连接成沿a轴方向延伸的链。沿b轴方向的弱π-π堆积相互作用为晶体结构提供了额外的稳定性。通过 Hirshfeld 表面分析阐明了各种分子间相互作用的作用，结果表明晶体堆积主要由O⋯H（39%）和H⋯H（21.3%）接触主导。所研究的晶体被精修为双组分倒易孪晶。
