Park Hyunjin, Kim Jineun, Kwon Eunjin, Kim Tae Ho
Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.
Acta Crystallogr E Crystallogr Commun. 2017 Sep 15;73(Pt 10):1472-1474. doi: 10.1107/S205698901701310X. eCollection 2017 Oct 1.
The title compound, CHClFNOS {systematic name: 5-amino-1-[2,6-di-chloro-4-(tri-fluoro-meth-yl)phen-yl]-4-[(tri-fluoro-methane)sulfinyl]-1-pyrazole-3-carbo-nitrile}, is a member of the phenyl-pyrazole group of acaricides, and one of the phenyl-pyrazole group of insecticides. The dihedral angle between the planes of the pyrazole and benzene rings is 89.03 (9)°. The fluorine atoms of the tri-fluoro-methyl substituent on the benzene ring are disordered over two sets of sites, with occupancy ratios 0.620 (15):0.380 (15). In the crystal, C-N⋯π inter-actions [N⋯ring centroid = 3.607 (4) Å] together with N-H⋯N and C-H⋯F hydrogen bonds form a looped chain structure along [10[Formula: see text]]. Finally, N-H⋯O hydrogen bonds and C-Cl⋯π inter-actions [Cl⋯ring centroid = 3.5159 (16) Å] generate a three-dimensional structure. Additionally, there are a short inter-molecular F⋯ F contacts present.
标题化合物CHClFNOS {系统名称：5-氨基-1-[2,6-二氯-4-(三氟甲基)苯基]-4-[(三氟甲烷)亚磺酰基]-1-吡唑-3-甲腈}，是杀螨剂中苯基吡唑类的一员，也是杀虫剂中苯基吡唑类的一员。吡唑环和苯环平面之间的二面角为89.03 (9)°。苯环上三氟甲基取代基的氟原子在两组位置上无序分布，占有率比为0.620 (15):0.380 (15)。在晶体中，C-N⋯π相互作用[N⋯环心 = 3.607 (4) Å]与N-H⋯N和C-H⋯F氢键一起沿[10[化学式：见原文]]形成环状链结构。最后，N-H⋯O氢键和C-Cl⋯π相互作用[Cl⋯环心 = 3.5159 (16) Å]产生三维结构。此外，还存在短的分子间F⋯F接触。
