N-苄基-1-(1，2，4-三唑-1-基)-3，3-二甲基-2-丁酮缩氨基硫脲的晶体结构(英文)

Crystal structure of N-benzyl-[1-(1H-1,2,4-triazole-1-yl)-3,3-dimethyl-2-butone]-thiosemicarbazone

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 of title compound N-benzyl-[1-（1H-1,2,4-triazole-1-yl） -3, 3-dimethyl-2-butone]-thiosemicarbazone,C15H22N6S, was determined by single crystal X-ray diffraction. It crystallizes in the triclinic system,space group P1 with Mr=318. 45,a=8. 730（2）A ,b=11. 546（2） A ,c=17. 575（2） ]A ,a=90. 00（0）°,β=92.58（3）°,Г= 90.00°,v= 1 770. 1（1） A3,Z=4,Dx=1. 195 mg · m^-3,λ=0. 710 73A ,μ=0. 180 0 mm^-1 and F（000）= 680. The structure was solved by direct methods. The final R factor is 0. 051 and Rw is 0.053 for 2088 independent reflections [I≥3σ （I）]. The results indicated that the substituent of N（2） and tort.-butyl is on the trans-position of the C=N,the bond length of C （2）-N （1） and C （2）-N （2） in the thiosemicarbazone is 1. 318A, 1. 359A, respectively, shorter than that of normal C-N. The lipophilic benzyl on the contrary direction of the triazolyl in the thiosemicarbazone structure meets the stereo-requiring of fungicidal action.