Abdel-Wahab Bakr F, Mohamed Hanan A, 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):o414-5. doi: 10.1107/S1600536813004492. Epub 2013 Feb 20.
In the title compound, C16H13ClFN3S, the pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. The chloro- and fluoro-benzene rings are twisted out of the plane of the pyrazole ring [dihedral angles = 15.12 (11) and 80.55 (10)°, respectively]. The amine group is orientated towards a ring N atom, forming an intra-molecular N-H⋯N hydrogen bond. This H atom also forms a hydrogen bond to the F atom, which along with N-H⋯S hydrogen bonding leads to a supra-molecular chain along the c axis. Connections between chains of the type Cl⋯π lead to a layer in the bc plane.
在标题化合物C₁₆H₁₃ClFN₃S中,吡唑环呈信封构象,次甲基C原子为折叶原子。氯苯环和氟苯环与吡唑环平面扭转[二面角分别为15.12 (11)°和80.55 (10)°]。胺基朝向环N原子,形成分子内N-H⋯N氢键。该H原子还与F原子形成氢键,这与N-H⋯S氢键一起导致沿c轴形成超分子链。Cl⋯π类型的链间连接在bc平面形成一层。