2-氧代-4-(吡啶-2-基)-6-(噻吩-2-基)环己-3-烯-1,3-二羧酸二甲酯的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thio-phen-2-yl)cyclo-hex-3-ene-1,3-di-carboxyl-ate.
作者信息
Naghiyev Farid N, Khrustalev Victor N, Akkurt Mehmet, Huseynov Elnur Z, Bhattarai Ajaya, Khalilov Ali N, Mamedov İbrahim G
机构信息
Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan.
Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St.6, Moscow, 117198, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2024 May 24;80(Pt 6):654-658. doi: 10.1107/S2056989024004687. eCollection 2024 May 1.
In the title compound, CHNOS, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect the mol-ecules by forming layers parallel to the (010) plane. According to the Hirshfeld surface analysis, H⋯H (36.9%), O⋯H/H⋯O (31.0%), C⋯H/H⋯C (18.9%) and S⋯H/H⋯S (7.9%) inter-actions are the most significant contributors to the crystal packing.
在标题化合物CHNOS中，环己烯环几乎呈信封式构象。在晶体中，分子通过C—H⋯O氢键相连，形成三维网络。此外，C—H⋯π相互作用通过形成平行于(010)平面的层来连接分子。根据 Hirshfeld 表面分析，H⋯H（36.9%）、O⋯H/H⋯O（31.0%）、C⋯H/H⋯C（18.9%）和S⋯H/H⋯S（7.9%）相互作用是晶体堆积的最重要贡献因素。
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