4-（4-羟基苯基）-6-甲基-2-硫亚基-1,2,3,4-四氢嘧啶-5-羧酸甲酯
Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.
作者信息
Fathima Nikhath, Nagarajaiah H, Begum Noor Shahina
机构信息
Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, India.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 15;70(Pt 3):o306. doi: 10.1107/S1600536814002888. eCollection 2014 Mar 1.
In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056 (4) Å] and the benzene ring is 89.4 (2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).
在标题分子C₁₃H₁₄N₂O₃S中，二氢嘧啶环呈扁平的沙发构象，次甲基C原子形成“翻盖”。二氢嘧啶环的五个基本平面原子的平均平面（最大偏差 = 0.056 (4) Å）与苯环之间的二面角为89.4 (2)°。羰基的O原子相对于二氢嘧啶环的C=C键呈反式构象。在晶体中，N-H⋯O和O-H⋯S氢键连接分子，形成平行于(001)的二维网络。
Zotero 插件