Crystal structure, Hirshfeld surface analysis, DFT optimized molecular structure and the molecular docking studies of 1-[2-(cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S2056989024008508

A. R. Karthiga , S. Divyabharathi , R. Reshwen Shalo , K. Rajeswari , T. Vidhyasagar , S. Selvanayagam

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引用次数: 0

Abstract

In the title compound, C₂₃H₂₄N₂O₂S, the two molecules in the asymmetric unit have a structural overlap with an r.m.s. deviation of 0.82 Å.

The two molecules in the asymmetric unit of the title compound, C₂₃H₂₄N₂O₂S, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and intermolecular C—H⋯O hydrogen bonds are responsible for the cohesion of the crystal packing. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis. The molecular structure optimized by density functional theory (DFT) at the B3LYP/6–311++G(d,p)level is compared with the experimentally determined molecular structure in the solid state.

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1-[2-(cyano-sulfan-yl)acet-yl]-3-methyl-2,6-bis-(4-methyl-phen-yl)piperidin-4-one 的晶体结构、Hirshfeld 表面分析、DFT 优化分子结构和分子对接研究。

标题化合物 C23H24N2O2S 不对称单元中的两个分子结构重叠，r.m.s. 偏差为 0.82 Å。哌啶环呈扭曲的船形构象。分子内和分子间的 C-H⋯O 氢键构成了晶体包装的内聚力。对分子间的相互作用进行了反量化，并使用 Hirshfeld 表面分析法进行了分析。通过密度泛函理论（DFT）在 B3LYP/6-311++G(d,p) 水平上优化的分子结构与实验测定的固态分子结构进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.

Crystal structure, Hirshfeld surface analysis, DFT optimized mol­ecular structure and the mol­ecular docking studies of 1-[2-(cyano­sulfan­yl)acet­yl]-3-methyl-2,6-bis­(4-methyl­phen­yl)piperidin-4-one

Abstract

Crystal structure, Hirshfeld surface analysis, DFT optimized molecular structure and the molecular docking studies of 1-[2-(cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one