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4-（3-氟苯基）-6-羟基-5-（噻吩-2-基羰基）-6-三氟甲基-1,3-二氮杂环庚烷-2-酮

4-(3-Fluoro-phen-yl)-6-hy-droxy-5-(thio-phen-2-ylcarbon-yl)-6-trifluoro-methyl-1,3-diazinan-2-one.

作者信息

He Qin, Li Jing, Huang Bao-Jun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o759. doi: 10.1107/S1600536811006933. Epub 2011 Mar 2.

DOI:10.1107/S1600536811006933
PMID:21754056
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3100023/
Abstract

In the title compound, C(16)H(12)F(4)N(2)O(3)S, the pyrimidine ring adopts a half-chair conformation; the mean plane formed by the ring atoms excluding the C atom bonded to the thio-phen-2-ylcarbonyl group has an r.m.s. deviation of 0.059 Å. The dihedral angle between the benzene and thio-phene rings is 62.26 (7)°. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, adjacent mol-ecules are connected via a centrosymmetric R(2) (2)(6) motif, formed by N-H⋯O hydrogen bonds.

摘要

在标题化合物C₁₆H₁₂F₄N₂O₃S中，嘧啶环呈半椅式构象；由除与噻吩-2-基羰基相连的碳原子外的环原子形成的平均平面的均方根偏差为0.059 Å。苯环和噻吩环之间的二面角为62.26 (7)°。分子构象通过分子内O—H⋯O氢键得以稳定，形成一个S(6)环。在晶体中，相邻分子通过由N—H⋯O氢键形成的中心对称R₂²(6) motif相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f04c/3100023/e036e1175f89/e-67-0o759-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f04c/3100023/e036e1175f89/e-67-0o759-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f04c/3100023/e036e1175f89/e-67-0o759-fig1.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2009 May 20;65(Pt 6):o1339. doi: 10.1107/S1600536809017097.
2
A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
3
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4
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