Krishnamurthy M S, Begum Noor Shahina
Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, Karnataka, India.
Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 19;70(Pt 12):o1270-1. doi: 10.1107/S1600536814025008. eCollection 2014 Dec 1.
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.
在标题分子C₂₃H₁₈F₂N₂O₃S中,4-氟取代和2-氟取代的苯环与噻唑环分别形成88.16 (8)°和23.1 (1)°的二面角。嘧啶环呈扁平的沙发构象,sp(3)杂化的C原子形成侧翼。在晶体中,成对的弱C-H⋯O氢键连接通过二次旋转轴相关的分子,形成R(2)2(10)环,这些环又通过弱C-H⋯N相互作用沿[010]方向形成环链。此外,弱C-H⋯π(芳烃)相互作用将这些链连接成平行于(001)的层,质心间距为3.836 (10) Å的π-π相互作用将这些层连接成三维网络。