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6-羟基-4-(吡啶-3-基)-5-(2-噻吩甲酰基)-6-三氟甲基-3,4,5,6-四氢嘧啶-2(1H)-酮

6-Hy-droxy-4-(pyridin-3-yl)-5-(2-thienyl-carbon-yl)-6-trifluoro-meth-yl-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one.

作者信息

Li Gong-Chun, Ju Zhi-Yu, Wang Hong-Sheng, Niu Yu-Jiao, Yang Feng-Ling

机构信息

College of Chemistry and Chemical Engineering, Xuchang University, Xuchang, Henan Province, 461000, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 20;66(Pt 11):o2852. doi: 10.1107/S1600536810041085.

DOI:10.1107/S1600536810041085
PMID:21589037
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3009001/
Abstract

In the title compound, C(15)H(12)F(3)N(3)O(3)S, the pyrimidine ring adopts a half-chair conformation with the mean plane formed by the ring atoms excluding the C atom bonded to thio-phene-2-carbonyl group lying nearly perpendicular to the pyridine and thio-phene rings, making dihedral angles of 84.91 (4) and 87.40 (5)°, respectively. The dihedral angle between the pyridine and thio-phene rings is 54.44 (5)°. The crystal structure is stabilized by inter-molecular O-H⋯O and N-H⋯N hydrogen bonds and weak C-H⋯O inter-actions further consolidate the structure.

摘要

在标题化合物C(15)H(12)F(3)N(3)O(3)S中，嘧啶环呈半椅式构象，由除与噻吩-2-羰基相连的碳原子外的环原子形成的平均平面几乎垂直于吡啶环和噻吩环，二面角分别为84.91 (4)°和87.40 (5)°。吡啶环和噻吩环之间的二面角为54.44 (5)°。晶体结构通过分子间的O-H⋯O和N-H⋯N氢键得以稳定，弱的C-H⋯O相互作用进一步巩固了该结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8dd/3009001/d5dd261caf11/e-66-o2852-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8dd/3009001/ffbdb97d71bf/e-66-o2852-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8dd/3009001/d5dd261caf11/e-66-o2852-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8dd/3009001/ffbdb97d71bf/e-66-o2852-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8dd/3009001/d5dd261caf11/e-66-o2852-fig2.jpg

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