Abdel-Wahab Bakr F, Ng Seik Weng, Tiekink Edward R T
Applied Organic Chemistry Department, National Research Centre, Dokki, 12622 Giza, Egypt.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 28;69(Pt 4):o619. doi: 10.1107/S1600536813008155. Print 2013 Apr 1.
In the title compound, C26H23FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The thio-urea group is close to being coplanar with the pyrazole N atoms [N-N-C-S torsion angle = 176.78 (15)°], which allows for an intra-molecular N-H⋯N hydrogen bond; the connected triazole ring is nearly coplanar with this ring [N-C-C-N = -172.65 (19)°]. There is a significant twist between the pyrazole ring and attached fluoro-benzene ring [N-C-C-C = -18.8 (3)°] and a greater twist between triazole and attached tolyl ring [dihedral angle = 58.25 (14)°]. In the crystal, supra-molecular chains aligned along [40,10] are consolidated by π-π inter-actions between the triazole and phenyl rings [centroid-centroid distance = 3.7053 (13) Å].
在标题化合物C₂₆H₂₃FN₆S中,吡唑环呈信封构象,次甲基C原子为折叶原子。硫脲基团几乎与吡唑N原子共平面[N-N-C-S扭转角 = 176.78 (15)°],这使得分子内存在N-H⋯N氢键;相连的三唑环与该环几乎共平面[N-C-C-N = -172.65 (19)°]。吡唑环与相连的氟苯环之间存在显著扭转[N-C-C-C = -18.8 (3)°],三唑环与相连的甲苯基环之间扭转更大(二面角 = 58.25 (14)°)。在晶体中,沿[40,10]方向排列的超分子链通过三唑环与苯环之间的π-π相互作用得以巩固(质心-质心距离 = 3.7053 (13) Å)。