首页> 外文OA文献 >4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole
【2h】

4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole

机译:4- {1- [4-(4-溴苯基)-1,3-噻唑-2-基] -5-(4-氟苯基)-4,5-二氢-1H-吡唑-3-基} -5-甲基-1-(4-甲基苯基)-1H-1,2,3-三唑

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摘要

In the title compound, C28H22BrFN6S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia­zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol­ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C—H⋯N, C—H⋯F, C—H⋯π and π–π inter­actions [occurring between the thia­zole and triazole rings, centroid–centroid distance = 3.571 (2) Å] link mol­ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16 (7)%.
机译:在标题化合物C28H22BrFN6S中,中心吡唑环具有包膜构象,次甲基C原子为侧翼原子。通过该环的最小二乘平面与相邻的噻唑[18.81(15)°]和三唑[1.83(16)°]环之间的二面角表示分子扭曲。三唑环与连接的苯环之间的二面角为64.48°(16)°,证明了进一步的扭曲。在晶体中,C–H⋯N,C–H⋯F,C–H⋯π和π–π相互作用[发生在噻唑和三唑环之间,质心-质心距离= 3.571(2)Å]将分子链接成三维架构。所研究的样本是非面体双胞胎;次生双胞胎成分精炼至47.16(7)%。

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