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采用X-射线单晶衍射研究了目标化合物的晶体和分子结构,目标化合物的分子式C_(15)H_(22)N_6S,Mr=318.45,三斜晶系,空间群P_1,晶胞参数:a=8.730(2)(?),b=11.546(2)(?),c=17.575(2)(?),α=90.00(0)°,β=92.58(3)°,Γ=90.00°,v=1770.1(1)(?)~3,Z=4,D_x=1.195 Mg·m~(-3),λ=0.710 73(?),μ=0.1800 mm~(-1),F(000)=680.I≥3σ(I)的可观测点为2088,偏离因子R=0.051,R_w=0.053.晶体结构显示N(2)上基团与叔丁基处于C=N的反式位置,C(2)-N(1)和C(2)-N(2)的键长分别是1.318(?),1.359(?),小于正常的C-N.亲酯基团苄基和三唑基处于相反的立体方向,满足三唑类杀菌剂作用机制要求.
The crystal structure and molecular structure of the target compound were studied by X-ray single crystal diffraction. The molecular formula of the target compound was C_ (15) H_ (22) N_6S, Mr = 318.45, triclinic system, space group P_1, 8.730 2,? = 11.546 ?,? = 17.575 ?,? = 90.00 ?,? = 92.58 ?,? = 90.00 °, v = 1770.1 (?) ~ 3, Z = 4, D x = 1.195 Mg · m -3, λ = 0.71073 ?, μ = 0.1800 mm -1, F 000 = 680. I≥3σ (I) has an observable point of 2088, a deviation factor of R = 0.051, and a value of R_w of 0.053. The crystal structure shows that the group on N (2) is in trans position of C = N with t- 2) The bond lengths of -N (1) and C (2) -N (2) are 1.318 (?) And 1.359 (?), Respectively, which are smaller than those of normal CN.The benzyl and triazolyl groups of the lipophilic groups are opposite Dimensional direction, to meet the requirements of triazole fungicide mechanism of action.