1-[2-(氰硫基)乙酰基]-3-甲基-2,6-双(4-甲基苯基)哌啶-4-酮的晶体结构、 Hirshfeld表面分析、密度泛函理论（DFT）优化的分子结构及分子对接研究
Crystal structure, Hirshfeld surface analysis, DFT optimized mol-ecular structure and the mol-ecular docking studies of 1-[2-(cyano-sulfan-yl)acet-yl]-3-methyl-2,6-bis-(4-methyl-phen-yl)piperidin-4-one.
作者信息
Karthiga A R, Divyabharathi S, Shalo R Reshwen, Rajeswari K, Vidhyasagar T, Selvanayagam S
机构信息
Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.
Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 PG & Research Department of Chemistry Government Arts College Chidambaram 608 102 India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2024 Sep 12;80(Pt 10):1014-1019. doi: 10.1107/S2056989024008508. eCollection 2024 Sep 1.
The two mol-ecules in the asymmetric unit of the title compound, CHNOS, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and inter-molecular C-H⋯O hydrogen bonds are responsible for the cohesion of the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis. The mol-ecular structure optimized by density functional theory (DFT) at the B3LYP/6-311++G(d,p)level is compared with the experimentally determined mol-ecular structure in the solid state.
标题化合物CHNOS的不对称单元中的两个分子具有结构重叠，均方根偏差为0.82 Å。哌啶环呈扭曲的船式构象。分子内和分子间的C—H⋯O氢键是晶体堆积凝聚的原因。使用 Hirshfeld 表面分析对分子间相互作用进行了量化和分析。将在B3LYP/6-311++G(d,p)水平上通过密度泛函理论（DFT）优化的分子结构与固态下实验测定的分子结构进行了比较。
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