3,5-双二茂铁基二氢吡唑衍生物的合成及晶体结构

Synthesis and Crystal Structure of Biferrocenyl Substituted Dihydropyrazole Derivatives

将具有生物活性的吡唑杂环和磺酰基与茂铁基结合在同一分子中,以二茂铁为起始原料,设计合成了一种双二茂铁基取代的4,5-二氢吡唑化合物,用IR、MS、1 H-NMR等对化合物的结构进行了表征,并采用X射线单晶衍射方法测定了化合物的晶体结构.该化合物(C29H26Fe2N2O2S)属于单斜晶系(monoclinic),空间群P2(1)/c,晶胞参数:a=(1.958 6±0.000 4)nm,b=(1.093 6±0.000 2)nm,c=(1.164 9±0.000 2)nm,α=90.00°,β=(92.71±0.03)°,γ=90.00°,Z=4,F(000)=1 472,DC=1.541g/cm3,μ=1.278nm-1.该化合物以氢键作用沿c轴连接成链状结构,相邻的链状结构再通过氢键作用连接,以此延伸形成一个空间网格结构,得到结构稳定的超分子化合物.

A new biferrocenyl substituted dihydropyrazole derivatives was synthesized. The structure of the compound was characterized by MS, IR,1 H-NMR spectra and X-ray single crystal diffraction. The crystal structure of compound belonged to the monoclinic, space group P2（1）/c,and its lattice parameters are as follows ;a= （1. 958 6±0. 000 4） nm,b= （1. 093 6±0. 000 2） nm,c= （1. 164 9 ±0. 000 2） nm,α=90.00°,β=（92.71＋0.03）°,γ=90.00°,Z=4,F（000）= 1 472,Dc=1. 541 g/cm3 ,u=1. 278 nm-1. The compound was formed along c axis by the intermolecular hydrogen bonds, thus forming a space grid structure. The hydrogen bonds led to the formation of stabled supermolecular structure.