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3-(4-氟-苯甲酰基)-4-(4-氟-苯基)-4-羟基-2,6-二苯基-环己烷-1,1-二甲腈

3-(4-Fluoro-benzo-yl)-4-(4-fluoro-phen-yl)-4-hy-droxy-2,6-di-phenyl-cyclo-hexane-1,1-dicarbo-nitrile.

作者信息

Narayana B, Sapnakumari M, Sarojini Balladka K, Jasinski Jerry P

机构信息

Department of Studies in Chemistry, Mangalore University, Mangalagangotri 574 199, India.

Department of Studies in Chemistry, Industrial Chemistry Section, Mangalore University, Mangalagangotri 574 199, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 31;70(Pt 6):o736-7. doi: 10.1107/S1600536814012197. eCollection 2014 Jun 1.

DOI:10.1107/S1600536814012197
PMID:24940301
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4051101/
Abstract

In the title compound, C33H24F2N2O2, the cyclo-hexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9)°, while the planes of the fluoro-phenyl and fluoro-benzoyl rings are inclined to one another by 31.04 (10)°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluoro-phenyl and fluoro-benzoyl rings are 51.64 (10) and 34.31 (10)°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl) group are 57.51 (9) and 85.02 (10)°, respectively. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of O-H⋯N hydrogen bonds, forming inversion dimers. The dimers are linked via C-H⋯N and C-H⋯O hydrogen bonds, forming chains along the c-axis direction. C-H⋯F hydrogen bonds link the chains into sheets lying parallel to the bc plane.

摘要

在标题化合物C33H24F2N2O2中,环己烷环呈略微扭曲的椅式构象。苯环平面之间的二面角为71.80 (9)°,而氟苯环和氟苯甲酰环的平面相互倾斜31.04 (10)°。与4-羟基相邻的苯环平面与氟苯环和氟苯甲酰环平面之间的二面角分别为51.64 (10)°和34.31 (10)°,而与3-(4-氟苯甲酰基)基团相邻的苯环的相应角度分别为57.51 (9)°和85.02 (10)°。分子内O-H⋯O氢键形成一个S(6)环模式。在晶体中,分子通过O-H⋯N氢键对相连,形成反演二聚体。二聚体通过C-H⋯N和C-H⋯O氢键相连,沿c轴方向形成链。C-H⋯F氢键将链连接成平行于bc平面的片层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/a4c6cc87d58c/e-70-0o736-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/406be245b634/e-70-0o736-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/010221aa0f6d/e-70-0o736-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/a4c6cc87d58c/e-70-0o736-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/406be245b634/e-70-0o736-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/010221aa0f6d/e-70-0o736-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d348/4051101/a4c6cc87d58c/e-70-0o736-fig3.jpg

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