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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (6): 893-900. 上一篇    下一篇

研究论文

4-(2'-羟基苯甲酰肼)苯亚甲基／亚乙基－5－甲基－2－苯基－2，4－二氢－吡唑啉酮－3超分子化合物的合成与晶体结构

刘浪;吉亚丽;贾殿赠;郁开北   

  1. 新疆大学应用化学研究所;中国科学院成都分字分析测试中心
  • 发布日期:2003-06-15

The synthesis and crystal structure of 4- (2' - Hydroxybenzoylhydrazinyl) benzal-5-methyl-2-phenyl-2, 4-dihydropyrazol- 3-one (B_1) and 4-(2'-hydroxybenzoylhydrazinyl) ethylidene-5-methyl-2- phenyl-2,4-dihydropyrazol-3-one

Liu Lang;Ji Yali;Jia Dianzeng;Yu Kaibei   

  1. Institute of Applied Chemistry, Xinjiang University;Analytical Center, Chengdu Branch of Chinese Academy of Sciences
  • Published:2003-06-15

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报道了4-(2'－羟基苯甲酰肼)苯亚甲基－5－甲基－2－苯基－2，4－二氢－吡 唑啉酮－3（B_1）和4-(2'－羟基苯甲酰肼)亚乙基－5－甲基－2－苯基－2，4－二 氢－吡唑啉酮－3（B_2）的合成、表征及晶体结构分析，B_1晶体属单斜晶系， C2/c空间群，所得晶胞参数为：a = 1.4201(2) nm, b = 1.65542(2) nm, c = 1. 8455(3) nm, β = 101.32(1)°，V = 4.2541(10) nm~3, Z = 8, D_c = 1.344 g/cm~3, μ = 0.094 mm~(-1), F(000) = 1808, R = 0.0442, wR = 0.1037。该 化合物由水分子通过氢键连接成沿ac面无限延伸的二维网络结构的超分子。B_2晶 体属三斜晶系，P1空间群，a = 1.2120(2) nm, b = 1.2223 (2) nm, c = 1.4159 (3) nm, α = 70.38 (1)°, β = 74.91 (1)°, γ = 63.64(1)°, V = 1.7549 (5)° nm~3, Z = 4, D_c = 1.326 g/cm~3, μ = 0.092 mm~(-1), F(000) = 736, R = 0.0436, wR = 0.1076。此化合物通过分子间氢键形成沿α轴无限延伸的一维 链状结构的超分子，由于分子间的作用力使其分子又沿b轴呈层状堆积。

关键词: 吡唑啉 P, 酰肼, 晶体结构, 超分子结构

The synthesis and crystal structure of 4- (2' - Hydroxybenzoylhydrazinyl) benzal-5-methyl-2-phenyl-2, 4-dihydropyrazol- 3-one (B_1) and 4-(2'-hydroxybenzoylhydrazinyl) ethylidene-5-methyl-2- phenyl-2,4-dihydropyrazol-3-one (B_2) are presented in this paper. The crystal structures were determined by X-ray single crystal diffraction study. Crystal structure of B_1 belongs to monoclinic system with space group CI/c. The unit cell parameters are a = 1.4201(2) nm, b = 1.65542(2) nm, c = 1.8455(3) nm, β= 10132(1)°, V= 4.2541(10) nm~3, Z = 8, D_c= 1.344 g/cm~3, μ = 0.094 mm~(-1), F(000) = 1808, R = 0. 0442, wR = 0.1037. The water molecules bridge the adjacent stacks by the hydrogen bonds leading to the formation of supramolecular compound with two-dimensional network structure along the ac side. The crystal structure of B2 belongs to triclinic system with space group PI. The unit cell parameters are a = 1.2120(2) nm, 6 = 1.2223 (2) nm, c = 1. 4159(3) nm, a=70.38 (l)°, β= 74.91 (I)8, γ = 63.64(1)°, V=1.7549(5) nm~3, Z = 4, D_c = 1.326 g/cm~3, μ = 0.092 mm~(-l), F(000) = 736, R = 0.0436, wR = 0.1076. The supramolecule with one dimensional chain structure was formed through hydrogen bonds along the a axis. The molecules piled the layered structure along the b axis due to intermolecular interactions.

Key words: PYRAZOLINE P, HYDRAZIDE P, CRYSTAL STRUCTURE, SUPERMOLECULAR STRUCTURE

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