Suppr超能文献

4-羟基-6-(4-羟基苯基)-4-三氟甲基-2-硫亚基-1,3-二嗪烷-5-羧酸乙酯乙醇单溶剂合物

Ethyl 4-hy-droxy-6-(4-hy-droxy-phen-yl)-4-trifluoro-methyl-2-sulfanyl-idene-1,3-diazinane-5-carboxyl-ate ethanol monosolvate.

作者信息

Yang Feng-Ling, Fa Wen-Jun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1280-1. doi: 10.1107/S1600536811015376. Epub 2011 Apr 29.

Abstract

The title compound, C(14)H(15)F(3)N(2)O(4)S·C(2)H(5)OH, was prepared by reaction of 4-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and thio-urea. 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 0.0333 Å, and the dihedral angle between this plane and the benzene ring is 56.76 (5)°. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. The crystal structure is stabilized by inter-molecular O-H⋯O, O-H⋯S, N-H⋯O and N-H⋯S hydrogen bonds. The ethyl group of the ester unit is disordered over two positions, with an occupancy ratio of 0.757 (10):0.243 (10).

摘要

标题化合物C(14)H(15)F(3)N(2)O(4)S·C(2)H(5)OH是由4-羟基苯甲醛、4,4,4-三氟-3-氧代丁酸乙酯与硫脲反应制备而成。六氢嘧啶环呈半椅式构象,由不包括与乙氧羰基相连的C原子的环原子形成的平均平面的均方根偏差为0.0333 Å,该平面与苯环之间的二面角为56.76(5)°。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。晶体结构通过分子间O-H⋯O、O-H⋯S、N-H⋯O和N-H⋯S氢键得以稳定。酯单元的乙基在两个位置上无序排列,占有率比为0.757(10):0.243(10)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e191/3089211/bb0d69cb32e9/e-67-o1280-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验