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)

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C15H22N6S,Mr=318.45,三斜晶系,空间群P1,晶胞参数:a=8.730(2),b=11.546(2)A,c=17.575(2)A,α=90.00(0)°,β=92.58(3)°,Γ=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,F(000)=680.I≥3σ(I)的可观测点为2088,偏离因子R=0.051,Rw=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1.318A,1.359A,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.

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

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),b=11.546(2)A,c=17.575(2)A,α=90.00(0)°,β=92.58(3)°,Γ=90.00°,v=1 770.1(1)A3,Z=4,Dx=1.195 mg·m-3,λ=0.710 73,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 tert.-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.