2_甲氧基烟酸嘧霉胺盐晶体结构的研究

Research for the Crystal Structure of Pyrimethanil 2-Methoxy Nicotinate

由嘧霉胺和2-甲氧基烟酸在乙醇介质中反应制得了化合物2-甲氧基烟酸嘧霉胺盐,经确证其晶体属于单斜晶系,空间群为P2(1)/n,a=1·0102(1)nm,b=0·7602(1)nm,c=2·3178(2)nm,β=96·74(2)°,V=1·7677(3)nm3,Dc=1·324g/cm3,Z=4,F(000)=744,μ=0·092mm-1,线性吸收系数μ(MoKα)=0·072mm-1。晶胞中不含结晶水,也不含配位水。每一个结构单元中有两个氢键,2-甲氧基烟酸嘧霉胺盐中不存在分子间氢键,主要靠范德华力在空间形成三维无限堆积结构。

The fungicidal pyrimethanil 2-methoxy nicotinate was prepared by the reaction of pyrimethanil and 2- methoxy nicotinic acid in ethanol solution and characterized by ^1H NMR, IR and elemental analysis. The crystals suitable for X-ray measurement were obtained by recrystallization from the solvent of ethanol. The crystal is monoelinie, space group P2（1）/n with crystal parameters of a=1.0102（1）nm,b=0.7602（1）nm,c=2.3178（2）nm,β=96.74（2）°,V=1.7677（3）nm^3,Dc=1.324g/cm^3,Z=4,F（000）=744,μ=0.092mm^-1. The result showed the pyrimethanil and the 2- methoxy nicotinic acid eombined with 2 hydrogen bonds. There are no hydrogen bond in pyrimethanil 2-methoxy nicotinate molecules, it forms three dimensional unlimited aggregated structure in space mainly by van der Waals force.