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2-[4-(三氟甲基)苯基硫基]苯甲酸

2-[4-(Tri-fluoro-meth-yl)phenyl-sulfan-yl]benzoic acid.

作者信息

Yamuna Thammarse S, Jasinski Jerry P, Anderson Brian J, Yathirajan H S, Kaur Manpreet

机构信息

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Oct 26;69(Pt 11):o1704. doi: 10.1107/S1600536813028778.

DOI:10.1107/S1600536813028778
PMID:24454130
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3884354/
Abstract

In the title compound, C14H9F3O2S, the dihedral angle between the mean planes of the benzene rings is 88.7 (2)°. The carb-oxy-lic acid group is twisted by 13.6 (7)° from the mean plane of its attached aromatic ring. One of the F atoms of the tri-fluoro-methyl group is disordered over two sites in a 0.61 (7):0.39 (7) ratio. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 (2)(8) loops. Weak C-H⋯F inter-actions are also observed.

摘要

在标题化合物C₁₄H₉F₃O₂S中,苯环平均平面之间的二面角为88.7 (2)°。羧酸基团与其相连芳环的平均平面扭转了13.6 (7)°。三氟甲基中的一个氟原子在两个位置上无序,比例为0.61 (7):0.39 (7)。在晶体中,通过O—H⋯O氢键对连接的反演二聚体形成R 2 (2)(8)环。还观察到弱的C—H⋯F相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/3884354/4b71a4d1c4d6/e-69-o1704-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/3884354/1613432152f5/e-69-o1704-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/3884354/4b71a4d1c4d6/e-69-o1704-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/3884354/1613432152f5/e-69-o1704-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/3884354/4b71a4d1c4d6/e-69-o1704-fig2.jpg

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