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有机化学
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有机化学 ›› 2004, Vol. 24 ›› Issue (12): 1583-1586. 上一篇    下一篇

研究论文

3-(2-羟基苯基)-5-苯基-6-乙氧羰基-2-环己烯酮的合成与晶体结构

刘胜利*, 戴静芳, 陈勇, 曹国标, 刘汉文   

  1. 湖南科技大学化学化工学院 湘潭 411201
  • 收稿日期:2004-04-12 修回日期:2004-09-28 接受日期:2004-09-28 发布日期:2022-09-20
  • 基金资助:
    国家“十·五”重点科技攻关计划(No.: 2004BA308A22-8)资助项目

Synthesis and Crystal Structure of 3-(2-Hydroxy-phenyl)-5-phenyl-6- ethoxycarbonyl-cyclohex-2-enone

LIU Sheng-Li*, DAI Jing-Fang, CHEN Yong, CAO Guo-Biao, LIU Han-Wen   

  1. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201
  • Received:2004-04-12 Revised:2004-09-28 Accepted:2004-09-28 Published:2022-09-20
  • Contact: *E-mail: keshaoyong@163.com

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合成了3-(2-羟基苯基)-5-苯基-6-乙氧羰基-2-环己烯酮.通过元素分析、红外光谱、紫外光谱、核磁共振氢谱和质谱对其组成和结构进行了表征.利用X射线衍射分析方法测定了它的晶体结构.该化合物的晶体属单斜晶系,空间群P21/c, a=1.41946(17) nm, b=0.58445(7)nm, c=2.1756(3) nm, β=104.795(2)°, V=1.7450(4) nm3, Z=4, Dc=1.280 g·cm-3, F(000)=712, μ=0.088 mm-1, R1 [I＞2σ(I)]=0.0627, wR2[I＞2σ(I)]=0.1484.晶体结构测定结果表明化合物分子中的环己烯部分为半椅式构象,分子间通过氢键形成具有16元环的二聚体.

关键词: 3-(2-羟基苯基)-5-苯基-6-乙氧羰基-2-环己烯酮, 合成, 晶体结构, 氢键

3-(2-Hydroxy-phenyl)-5-phenyl-6-ethoxycarbonyl-cyclohex-2-enone was synthesized. Its composition and structure were characterized by elemental analysis, IR, UV, 1H NMR and MS spectra, and the crystal structure was determined by X-ray single crystal diffraction method. The crystal of the compound belongs to monoclinic system with space group P21/c, a=1.41946(17) nm, b=0.58445(7) nm, c=2.1756(3)nm, β=104.795(2)°, V=1.7450(4) nm3, Z=4, Dc=1.280 g·cm-3, F(000)=712, μ=0.088 mm-1, R1 [I＞2σ(I)]=0.0627, wR2 [I＞2σ(I)]=0.1484. The crystal measurement showed that the cyclohexene unit of the title compound has a quasi-chair conformation, and a dimer with 16-membered cycle was produced by the intermolecular hydrogen bonding.

Key words: 3-(2-hydroxy-phenyl)-5-phenyl-6-ethoxycarbonyl-cyclohex-2-enone, synthesis, crystal structure, hydrogen bond