Abdel-Wahab Bakr F, Mohamed Hanan A, Khidre Rizk E, 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 1;69(Pt 3):o385-6. doi: 10.1107/S1600536813004194. Epub 2013 Feb 16.
The central pyrazole ring in the title compound, C17H16FN3S, adopts an envelope conformation with the methine C atom bearing the 4-fluoro-phenyl substituent as the flap atom. Whereas the tolyl ring is slightly twisted out of the least-squares plane through the pyrazole ring [dihedral angle = 13.51 (11)°], the fluoro-benzene ring is almost perpendicular [dihedral angle = 80.21 (11)°]. The thio-amide group is almost coplanar with the N-N bond of the ring [N-N-C-N torsion angle = 1.2 (3)°] and the amine group forms an intra-molecular hydrogen bond with a ring N atom. In the crystal, supra-molecular double layers in the bc plane are formed via N-H⋯S, N-H⋯F and C-H⋯F inter-actions.
标题化合物C17H16FN3S中的中心吡唑环呈信封式构象，带有4-氟苯基取代基的次甲基C原子作为瓣原子。甲苯基环通过吡唑环略微扭曲出最小二乘平面[二面角 = 13.51 (11)°]，而氟苯环几乎垂直[二面角 = 80.21 (11)°]。硫代酰胺基团几乎与环的N-N键共面[N-N-C-N扭转角 = 1.2 (3)°]，胺基团与环N原子形成分子内氢键。在晶体中，通过N-H⋯S、N-H⋯F和C-H⋯F相互作用在bc平面形成超分子双层。
