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

被引：4

作者：

Karthiga, A. R. ^{[1
]}

Divyabharathi, S. ^{[1
]}

Shalo, R. Reshwen ^{[1
]}

Rajeswari, K. ^{[2
,3
]}

Vidhyasagar, T. ^{[1
]}

Selvanayagam, S. ^{[4
]}

机构：

[1] Annamalai Univ, Dept Chem, Annamalainagar 608002, Chidambaram, India

[2] Annamalai Univ, Dept Chem, Annamalainagar 608002, Chidambaram, India

[3] Govt Arts Coll, PG & Res Dept Chem, Chidambaram 608102, India

[4] Govt Arts Coll, PG & Res Dept Phys, Melur 625106, India

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2024年 / 80卷

关键词：

crystal structure; piperidine derivatives; superposition; C-H center dot center dot center dot O intramolecular interactions; C-H center dot center dot center dot O intermolecular hydrogen bonds; Hirshfeld; surface analysis; QUANTITATIVE-ANALYSIS; INTERMOLECULAR INTERACTIONS; VISUALIZATION; DERIVATIVES; INHIBITORS; PROGRAM;

D O I：

10.1107/S2056989024008508

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

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 angstrom. The piperidine rings adopt a distorted boat conformation. Intra- and intermolecular C-H center dot center dot center dot 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.

引用

页码：1014 / +

页数：16

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