3-茂铁基-5-芳基-1-苯磺酰基二氢吡唑衍生物的合成及晶体结构

以α,β-不饱和酮为起始原料，设计合成了2种二茂铁取代的4,5-二氢吡唑化合物，用IR、1H NMR、对其结构进行了表征，并采用X射线单晶衍射测定后确认化合物3a、3b的晶体和分子结构，化合物3a（C25H22FeN2SO2）属于正交晶系（Orthorhombic），P2(1)2(1)2(1)空间群，晶胞参数：a = 0.59466(12) nm，b = 1.9402(8) nm，c = 3.1274(6) nm，α = 90.00°，β = 90.00°，γ = 90.00°，Z = 4，F(000) = 1280，DC = 1.442 g/cm3，μ = 0.817 nm-1.该化合物通过分子间的氢键沿a轴延伸形成一维链状结构.化合物3b（C25H21FeN2SO2Br）属于单斜晶系（Monoclinic），P2(1)/c空间群，晶胞参数：a = 1.3087(3) nm，b = 0.9844(2) nm，c = 1.7752(4) nm，α = 90.00°，β = 99.42(3)°，γ = 90.00°，Z ＝ 4，F(000) = 1112.0，DC = 1.617 g/cm3，μ = 2.558 nm-1.该化合物中每一个分子与其邻近的3个分子连接，以氢键的作用缔合在一起，以此延伸，形成稳定的超分子化合物.

Synthesis and Crystal Structure of 3-Ferrocenyl-5-aryl-l-benzenesulfonyl Dihydropyrazole Derivatives

Two Novel 3-diferrocenyl dihydropyrazole derivatives were synthesized from corresponding α,β-unsaturated ketones. The structures of these compounds were characterized by IR, 1H NMR spectra and X-ray single crystal diffraction. The crystal structure of compound 3a belongs to the orthorhombic,space group P2(1)2(1)2(1) with the lattice parameters a = 0.59466(12) nm，b = 1.9402(8) nm，c = 3.1274(6) nm，α = 90.00°，β = 90.00°，γ = 90.00°，Z = 4，F(000) = 1280，DC = 1.442 g/cm3，μ = 0.817 nm-1. Its crystal structure showed that chain-like one-dimentional structure was formed along a axis by the intermolecular hydrogen bonds.The compound 3b belongs to the monoclinic, space group P2(1)/c,and its lattice parameters are as follows: a = 1.3087(3) nm，b = 0.9844(2) nm，c = 1.7752(4) nm，α = 90.00°，β = 99.42(3)°，γ = 90.00°，Z ＝ 4，F(000) = 1112.0，DC = 1.617 g/cm3，μ = 2.558 nm-1. The intermolecular hydrogen bonds between the sulfonyl oxygen and nonsubstituted cyclopentadienyl (Cp) hydrogen and bromobenzene hydrogen led to the formation of stable supermolecular structure of one 3b with three otherwise 3b molecules.