物理化学学报 >> 2003, Vol. 19 >> Issue (01): 75-78.doi: 10.3866/PKU.WHXB20030117

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4,4’-一氧二（苯胺灵）的合成和晶体结构

王文芝;樊能廷   

  1. 中国林业科学研究院, 森林生态环境与保护研究所, 北京　100091
  • 收稿日期:2002-04-12 修回日期:2002-06-06 发布日期:2003-01-15
  • 通讯作者: 樊能廷 E-mail:wangwzh@forestry.ac.cn

Synthesis and Crystal Structure of 4,4’-Oxobis(propham)

Wang Wen-Zhi;Fan Neng-Ting   

  1. Research Institute of Forest Ecology, Environment and Protection, Chinese Academy of Forestry, Beijing　100091
  • Received:2002-04-12 Revised:2002-06-06 Published:2003-01-15
  • Contact: Fan Neng-Ting E-mail:wangwzh@forestry.ac.cn

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摘要： 通过4,4’-一氧二（异氰酸苯酯）与异丙醇加成反应，合成标题化合物 4,4’-一氧二（苯胺灵）(Ⅰ) (C20H24N2O5, Mr=372.41)，并用X射线衍射、红外光谱、13C核磁共振、电子轰击质谱和元素分析对标题化合物进行表征. 晶体属于三斜晶系，空间群为P1晶体学参数为: a=0.85107(17), b=0.91164(18), c=1.45701(3) nm, α=80.44(3)°, β=85.25(3)°, γ=62.88(3)°, V=0.9922(3) nm3, Z=2, Dc=1.247 g•cm－3, μ(Mo Kα)=0.90 cm－1, F(000)=396.两个苯环平面之间的夹角为62.06° (0.06°). 晶体结构经全矩阵最小二乘法修正，最终偏离因子R=0.0520, wR=0.1434(对可观察点).此化合物应具有广谱的生物活性.

关键词: 4,4’-一氧二（苯胺灵）, 合成, 晶体结构

Abstract: The title compounds 4,4’-oxobis(propham) (Ⅰ) (C20H24N2O5, Mr=372.41) was synthesized by the addition reaction of the corresponding 4,4’-oxobisphenyl diisocyanate with isopropanol. The crystal structure was determined by X-ray diffraction method. The crystal is of triclinic system, space group P1 with a=0.85107(17), b=0.91164(18), c=1.45701(3) nm, α=80.44(3)°, β=85.25(3)°, γ= 62.88(3)°, V=0.9922(3) nm3, Z=2, Dc=1.247 g•cm－3,μ(Mo Kα)=0.90 cm－1,F(000)=396, R=0.0520 , wR=0.1434 for 4336 observed reflections with [I >2σ(I)]. X-ray analysis reveals that interatomic distances for O(2)－C(7) is 0.12142(19), O(4)－C(17) is 0.12136(18) nm, this obviously shows the formation of C=O double bonds and distances N1…O4=0.295310 nm and N2…O2=0.2941 nm show the formation of a weak hydrogen bonds.

Key words: 4,4’-Oxobis(propham), Synthesis, Crystal structure