Abdelrazeq Alaa S, Ghabbour Hazem A, El-Emam Ali A, Osman Doaa Ahmed, Garcia-Granda Santiago
Department of Medicinal Chemistry, Faculty of Pharmacy, University of Mansoura, Mansoura 35516, Egypt.
Department of Physical and Analytical Chemistry, Faculty of Chemistry, Oviedo University-CINN, Oviedo 33006, Spain.
Acta Crystallogr E Crystallogr Commun. 2020 Jan 10;76(Pt 2):162-166. doi: 10.1107/S2056989020000092. eCollection 2020 Feb 1.
In the title compound, CHBrFNS, the 1,2,4-triazole ring is nearly planar with a maximum deviation of -0.009 (3) and 0.009 (4) Å, respectively, for the S-bound C atom and the N atom bonded to the bromo-fluoro-phenyl ring. The phenyl and triazole rings are almost perpendicular to each other, forming a dihedral angle of 89.5 (2)°. In the crystal, the mol-ecules are linked by weak C-H⋯π(phen-yl) inter-actions, forming supra-molecular chains extending along the axis direction. The crystal packing is further consolidated by inter-molecular N-H⋯S hydrogen bonds and by weak C-H⋯S inter-actions, yielding double chains propagating along the -axis direction. The crystal studied was refined as a racemic twin.
在标题化合物CHBrFNS中，1,2,4-三唑环近乎平面，与硫相连的碳原子和与溴氟苯环相连的氮原子的最大偏差分别为-0.009(3) Å和0.009(4) Å。苯环和三唑环几乎相互垂直，二面角为89.5(2)°。在晶体中，分子通过弱的C-H⋯π(苯基)相互作用相连，形成沿轴方向延伸的超分子链。晶体堆积通过分子间N-H⋯S氢键和弱的C-H⋯S相互作用进一步巩固，产生沿轴方向传播的双链。所研究的晶体作为外消旋孪晶进行精修。
