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

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

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P2 1/c ,a =1.41946(17)nm ,b =0 .5 844 5 (7)nm ,c =2 .175 6(3 )nm ,β =10 4.795 (2 )° ,V =1.745 0 (4 )nm3 ,Z =4,Dc=1.2 80g·cm-3 ,F(0 0 0 ) =712 ,μ =0 .0 88mm-1,R1[I >2σ(I) ] =0 .0 62 7,wR2 [I >2σ(I) ] =0 .14 84.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 .

3-(2-Hydroxy-phenyl)-5-phenyl-6-ethoxycarbonyl-cyclohex-2-enone was synthesized. Its composition and structure were characterized by elemental analysis, IR, UV, H-1 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 P2(1)/c, a = 1.41946(17) nm, b =0.58445(7) nm, c = 2.1756(3) nm, beta = 104.795(2)degrees, V= 1.7450(4) nm(3), Z = 4, D-c = 1.280 g . cm(-3), F(000) = 712, mu = 0.088 mm(-1), R-1[I > 2sigma(I)] = 0.0627, wR(2)[I > 2sigma (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.