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5-(3-氟苯基)-2-[(4-氟苯基)亚甲基]-7-甲基-3-氧代-2H,3H,5H-[1,3]噻唑并[3,2-a]嘧啶-6-羧酸乙酯的晶体结构

Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

作者信息

Krishnamurthy M S, Nagarajaiah H, Begum Noor Shahina

机构信息

Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, Karnataka, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 24;70(Pt 11):o1187-8. doi: 10.1107/S1600536814023010. eCollection 2014 Nov 1.

Abstract

In the title mol-ecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluoro-phenyl group is in the axial position. The thia-zole ring (r.m.s. deviation = 0.0252 Å) forms dihedral angles of 84.8 (7) and 9.6 (7)° with the 3-fluoro-substituted and 4-fluoro-substituted benzene rings, respectively. In the crystal, weak C-H⋯F and C-H⋯O hydrogen bonds connect mol-ecules, forming zigzag chains along the b axis. In addition π-π stacking inter-actions with a centroid-centroid distance of 3.7633 (9) Å connect these chains into ladders via inversion-related 4-fluoro-phenyl groups.

摘要

在标题分子C₂₃H₁₈F₂N₂O₃S中,嘧啶环呈半椅式构象,3-氟苯基处于轴向位置。噻唑环(均方根偏差 = 0.0252 Å)与3-氟取代苯环和4-氟取代苯环分别形成84.8 (7)°和9.6 (7)°的二面角。在晶体中,弱的C-H⋯F和C-H⋯O氢键连接分子,沿b轴形成锯齿链。此外,质心间距为3.7633 (9) Å的π-π堆积相互作用通过与4-氟苯基相关的倒反将这些链连接成梯子状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4368/4257247/ff98d8142f0a/e-70-o1187-fig1.jpg

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