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1-（4-氯-苯基-磺酰基）-5-（4-氟-苯基）-5-甲基-咪唑烷-2,4-二酮

1-(4-Chloro-phenyl-sulfon-yl)-5-(4-fluoro-phen-yl)-5-methyl-imidazolidine-2,4-dione.

作者信息

Hussain Abid, Hameed Shahid, Stoeckli-Evans Helen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Mar 25;65(Pt 4):o858-9. doi: 10.1107/S160053680901037X.

DOI:10.1107/S160053680901037X
PMID:21582575
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2968985/
Abstract

The title compound, C(16)H(12)ClFN(2)O(4)S, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The two mol-ecules are U-shaped with similar geometries and conformations. The mean planes through the benzene rings are inclined to one another by 6.07 (8)° in mol-ecule A and 8.67 (8)° in mol-ecule B. They are separated with a centroid-centroid distance of 3.9096 (10) Å in mol-ecule A and 3.9118 (10) Å in mol-ecule B. Mol-ecules A and B lie adjacent to one another, with a centroid-centroid distance of 3.7592 (10) Å between the fluoro-phenyl ring of mol-ecule A and the chloro-phenyl-sulfonyl ring of mol-ecule B and with a dihedral angle of 5.75 (8)° between the ring planes. In the crystal structure, A and B mol-ecules are linked by N-H⋯O hydrogen bonds, forming centrosymmetric dimers. These dimers stack along the [110] direction and are linked by C-H⋯O and C-H⋯F inter-actions. There are also some short halide⋯halide contacts [Cl⋯F = 3.0499 (14) and 3.1224 (13) Å, and F⋯F = 3.0612 (17) Å].

摘要

标题化合物C(16)H(12)ClFN(2)O(4)S在不对称单元中由两个独立的分子（A和B）结晶而成。这两个分子呈U形，具有相似的几何形状和构象。在分子A中，通过苯环的平均平面相互倾斜6.07 (8)°，在分子B中为8.67 (8)°。它们的质心间距在分子A中为3.9096 (10) Å，在分子B中为3.9118 (10) Å。分子A和B彼此相邻，分子A的氟苯环与分子B的氯苯磺酰环之间的质心间距为3.7592 (10) Å，环平面之间的二面角为5.75 (8)°。在晶体结构中，A和B分子通过N-H⋯O氢键相连，形成中心对称二聚体。这些二聚体沿[110]方向堆积，并通过C-H⋯O和C-H⋯F相互作用相连。还存在一些短的卤化物⋯卤化物接触[Cl⋯F = 3.0499 (14)和3.1224 (13) Å，以及F⋯F = 3.0612 (17) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/9c87fae01cb1/e-65-0o858-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/5b3d3cad75f9/e-65-0o858-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/5d00599ab877/e-65-0o858-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/9c87fae01cb1/e-65-0o858-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/5b3d3cad75f9/e-65-0o858-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/5d00599ab877/e-65-0o858-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cdf/2968985/9c87fae01cb1/e-65-0o858-fig3.jpg

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