Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.

IF 0.9 Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-19 eCollection Date: 2014-12-01 DOI:10.1107/S1600536814025008
M S Krishnamurthy, Noor Shahina Begum
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引用次数: 3

Abstract

In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010]. In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

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2-(2-氟-苄基)-5-(4-氟-苯基)-7-甲基-3-氧-2,3-二氢- 5h -1,3-噻吩-唑[3,2-a]嘧啶-6-碳水化合物氧-晚期化合物的晶体结构。
在标题分子C23H18F2N2O3S中,4-氟取代苯环和2-氟取代苯环分别与噻唑环形成88.16(8)°和23.1(1)°的二面角。嘧啶环呈扁平的沙发构象,sp(3)-氢化C原子形成皮瓣。在晶体中,一对对弱C-H⋯O氢键通过双旋转轴连接分子,形成R(2) 2(10)环,这些环又通过弱C-H⋯N相互作用连接,沿着[010]形成环链。此外,弱C-H⋯π(芳烃)相互作用将链连接成平行于(001)的层,而质心距离为3.836 (10)Å的π-π相互作用将这些层连接成三维网络。
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审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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