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消旋-4-羟基-4-三氟甲基-6-(2,4,5-三甲氧基苯基)-2-硫代-1,3-二氮杂环庚烷-5-羧酸乙酯

rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.

作者信息

Li Yong-Qiang, Ju Zhi-Yu

机构信息

State Key Laboratory of Elemento-Organic Chemistry, Institute of Elemento-Organic Chemistry, Nankai University, Tianjin, 300071, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3092-3. doi: 10.1107/S1600536812041013. Epub 2012 Oct 10.

Abstract

In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-yl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H⋯S and N-H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

摘要

在标题化合物C₁₇H₂₁F₃N₂O₆S中,六氢嘧啶环呈半椅式构象:由除与乙氧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0.0427 Å,与苯环形成的二面角为66.41(5)°。分子构象通过分子内羟基O—H⋯O(羧基)氢键得以稳定,形成一个S(6)环。在晶体中,N—H⋯S和N—H⋯O氢键对形成了平行于ab平面的二维网络,其中分别包含R₂²(8)和R₂²(16)的图形集模式。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7034/3515195/542e26de1929/e-68-o3092-fig1.jpg

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