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二甲基[(4-氟苯基)(6-甲氧基苯并噻唑-2-基氨基)甲基]膦酸酯

Dimethyl [(4-fluoro-phen-yl)(6-methoxy-benzothia-zol-2-ylamino)meth-yl]phospho-nate.

作者信息

Hong Yan-Ping, Song Bao-An, Shangguan Xin-Chen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1199-200. doi: 10.1107/S1600536809015384.

DOI:10.1107/S1600536809015384
PMID:21583070
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969702/
Abstract

In the mol-ecule of title compound, C(17)H(18)FN(2)O(4)PS, both the benzene ring with its conjunction C atom and the benzothia-zole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427 Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothia-zole and benzene rings is 119.05 (3)°. The mol-ecular packing is stabilized by inter-molecular N-H⋯O, C-H⋯N and C-H⋯F hydrogen bonding, and by C-H⋯π and π-π stacking inter-actions [centroid-centroid distances = 2.99 (2), 2.96 (3), 2.88 (2) and 3.773 (4) Å].

摘要

在标题化合物C(17)H(18)FN(2)O(4)PS的分子中，带有连接C原子的苯环和带有连接N原子的苯并噻唑环都接近平面（苯环和苯并噻唑环的最大偏差分别为0.0267和0.0427 Å），苯并噻唑环和苯环平面之间的二面角为119.05 (3)°。分子堆积通过分子间N-H⋯O、C-H⋯N和C-H⋯F氢键以及C-H⋯π和π-π堆积相互作用[质心-质心距离 = 2.99 (2)、2.96 (3)、2.88 (2) 和3.773 (4) Å]得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9688/2969702/8e8f0462cb87/e-65-o1199-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9688/2969702/a77466672c0f/e-65-o1199-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9688/2969702/8e8f0462cb87/e-65-o1199-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9688/2969702/a77466672c0f/e-65-o1199-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9688/2969702/8e8f0462cb87/e-65-o1199-fig2.jpg

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