A. R. Karthiga , S. Divyabharathi , R. Reshwen Shalo , K. Rajeswari , T. Vidhyasagar , S. Selvanayagam
{"title":"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。","authors":"A. R. Karthiga , S. Divyabharathi , R. Reshwen Shalo , K. Rajeswari , T. Vidhyasagar , S. Selvanayagam","doi":"10.1107/S2056989024008508","DOIUrl":null,"url":null,"abstract":"<div><div>In the title compound, C<sub>23</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>S, the two molecules in the asymmetric unit have a structural overlap with an r.m.s. deviation of 0.82 Å.</div></div><div><div>The two molecules in the asymmetric unit of the title compound, C<sub>23</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>S, 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1014-1019"},"PeriodicalIF":0.5000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451485/pdf/","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"A. R. Karthiga , S. Divyabharathi , R. Reshwen Shalo , K. Rajeswari , T. Vidhyasagar , S. Selvanayagam\",\"doi\":\"10.1107/S2056989024008508\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In the title compound, C<sub>23</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>S, the two molecules in the asymmetric unit have a structural overlap with an r.m.s. deviation of 0.82 Å.</div></div><div><div>The two molecules in the asymmetric unit of the title compound, C<sub>23</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>S, 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.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 10\",\"pages\":\"Pages 1014-1019\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451485/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024001944\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024001944","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
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
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.
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.
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