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一些硫醚酮及其相关衍生物。

Some thio-ether-ketones and their related derivatives.

作者信息

O'Connor Molly A, Pavlishchuk Anna V, Butcher Raymond J, Pavlishchuk Vitaly V, Addison Anthony W

机构信息

Department of Chemistry Drexel University, 3141 Chestnut St Philadelphia PA 19104-2816 USA.

L. V. Pisarzhevskii Institute of Physical Chemistry of the National Academy of Sciences of Ukraine Prospect Nauki 31 Kyiv 03028 Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 May 13;81(Pt 6):520-529. doi: 10.1107/S2056989025004037. eCollection 2025 Jun 1.

DOI:10.1107/S2056989025004037
PMID:40487687
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12142416/
Abstract

Structural characteristics are reported for two thio-ether-ketones, and [2-({2-[(2-oxo-2-phenyl-eth-yl)sulfan-yl]eth-yl}sulfan-yl)-1-phenyl-ethan-1-one, CHOS, and 2-[(2-oxo-2-phenyl-eth-yl)sulfan-yl]-1-phenyl-ethan-1-one, CHOS], and for related derivatives, the bis-(pyridyl-hydrazones) and [2-((2)-2-{(2)-2-phenyl-2-[2-(pyridin-2-yl)hydrazin-1-yl-idene]ethyl-idene}hydrazin-1-yl)pyridine, CHN, and 2-[(2,12)-3,12-diphenyl-14-(pyridin-2-yl)-5,10-di-thia-1,2,13,14-tetra-aza-tetra-deca-2,12-dien-1-yl]pyridine, CHNS], as well as for the macrocyclic thio-carbohydrazide derivative [(3,8)-3,9-dimethyl-1,11-di-thia-4,5,7,8-tetra-aza-cyclo-tetra-deca-3,8-diene-6-thione, CHNS]. Three of the five compounds exhibit conformational enanti-omerism in the solid state. The occurrence of intra- and inter-molecular hydrogen bonding is commented upon through quantum mechanical (DFT) calculations. Weak C-H⋯S inter-actions are noted, while stronger N-H⋯N and N-H⋯S hydrogen bridges are delineated.

摘要

报道了两种硫醚酮[2-({2-[(2-氧代-2-苯基乙基)硫烷基]乙基}硫烷基)-1-苯基乙-1-酮，CHOS，以及2-[(2-氧代-2-苯基乙基)硫烷基]-1-苯基乙-1-酮，CHOS]、相关衍生物双(吡啶腙)[2-((2)-2-{ (2)-2-苯基-2-[2-(吡啶-2-基)肼-1-基亚甲基]亚乙基}肼-1-基)吡啶，CHN，以及2-[(2,12)-3,12-二苯基-14-(吡啶-2-基)-5,10-二硫杂-1,2,13,14-四氮杂十四碳-2,12-二烯-1-基]吡啶，CHNS]，以及大环硫代碳酰肼衍生物[(3,8)-3,9-二甲基-1,11-二硫杂-4,5,7,8-四氮杂环十四碳-3,8-二烯-6-硫酮，CHNS]的结构特征。这五种化合物中有三种在固态时表现出构象对映异构现象。通过量子力学（DFT）计算对分子内和分子间氢键的存在进行了评论。注意到了弱的C-H⋯S相互作用，同时描绘了更强的N-H⋯N和N-H⋯S氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c201/12142416/622044958920/e-81-00520-fig16.jpg
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