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一种新型苯基(吗啉基)甲硫酮衍生物:4-[(吗啉-4-基)硫代甲酰基]苯甲酸的晶体结构

Crystal structure of a new phen-yl(morpholino)methane-thione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid.

作者信息

Agnimonhan Finagnon Hyacinthe, Bendeif El-Eulmi, Akanni Léon Ahoussi, Gbaguidi Ahokannou Fernand, Martin Eddy, Wenger Emmanuel, Lecomte Claude

机构信息

Laboratoire de Chimie Organique Physique et de Synthèse., Faculté des Sciences et Techniques (FAST), Université Abomey-Calavi, BP 526 Cotonou, Benin.

CRM2, UMR CNRS 7036, Université de Lorraine, F-54506, Vandoeuvre-lès-Nancy, France.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Mar 27;76(Pt 4):581-584. doi: 10.1107/S2056989020003977. eCollection 2020 Apr 1.

Abstract

4-[(Morpholin-4-yl)carbothioyl]benzoic acid, CHNOS, a novel phen-yl(morpholino)methane-thione derivative, crystallizes in the monoclinic space group 2/. The morpholine ring adopts a chair conformation and the carb-oxy-lic acid group is bent out slightly from the benzene ring mean plane. The mol-ecular geometry of the carb-oxy-lic group is characterized by similar C-O bond lengths [1.266 (2) and 1.268 (2) Å] as the carboxyl-ate H atom is disordered over two positions. This mol-ecular arrangement leads to the formation of dimers through strong and centrosymmetric low barrier O-H⋯O hydrogen bonds between the carb-oxy-lic groups. In addition to these inter-molecular inter-actions, the crystal packing consists of two different mol-ecular sheets with an angle between their mean planes of 64.4 (2)°. The cohesion between the different layers is ensured by C-H⋯S and C-H⋯O inter-actions.

摘要

4-[(吗啉-4-基)硫代甲酰基]苯甲酸(C₁₂H₁₃NO₂S),一种新型苯基(吗啉基)甲硫酮衍生物,结晶于单斜空间群P2₁/c。吗啉环呈椅式构象,羧酸基团从苯环平均平面略微向外弯曲。羧基的分子几何结构特征是C - O键长相似[1.266 (2) 和1.268 (2) Å],因为羧酸盐H原子在两个位置上无序分布。这种分子排列通过羧酸基团之间强的中心对称低势垒O - H⋯O氢键导致二聚体的形成。除了这些分子间相互作用外,晶体堆积由两个不同的分子片组成,它们的平均平面之间的夹角为64.4 (2)°。不同层之间的内聚力通过C - H⋯S和C - H⋯O相互作用得以保证。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0b59/7133049/eb2943f70f4e/e-76-00581-fig1.jpg

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