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1-[4-(4-异丙基苯基)-6-甲基-2-硫亚基-1,2,3,4-四氢嘧啶-5-基]乙酮

1-[4-(4-Isopropyl-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl]ethanone.

作者信息

Anuradha N, Thiruvalluvar A, Chitra S, Devanathan D, Falola Oluwaseun O, Butcher R J

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2641. doi: 10.1107/S1600536812034046. Epub 2012 Aug 4.

Abstract

In the title mol-ecule, C(16)H(20)N(2)OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 86.98 (6)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the isopropylphenyl group which has an axial orientation. A weak intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, molecules are linked via N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds.

摘要

在标题分子C(16)H(20)N(2)OS中,杂环呈略微扭曲的扁平船型构象,通过四个共面原子的平面与苯环形成86.98 (6)°的二面角。硫酮基、乙酰基和甲基位于杂环平均平面与具有轴向取向的异丙基苯基相反的一侧。观察到一个弱的分子内C-H⋯O氢键。在晶体中,分子通过N-H⋯O、N-H⋯S和C-H⋯S氢键相连。

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