【摘要】 标题化合物(I)是由 1-苯基-5-(3, 4-二甲氧基苯基)-3-吡唑烷酮在 FeCl3催化下被氧气氧化得到的。它的结构经过了元素分析、IR、1H NMR 的表征,用 X-射线衍射法测定了化合物的晶体结构。C17H16N2O3(I)的晶体学参数分别为:三斜晶系,P1空间群,a = 6.6600(13),b = 8.4200(17),c = 14.060(3) ?,α= 85.61(3), β= 76.89(3), γ= 81.18(3)?, Z = 2, Dc= 1.298g/cm3, V = 758.1(3) ?3, Mr = 296.32,μ= 0.090 mm–1, F(000) = 312, R = 0.048,wR = 0.1231。结构测定表明化合物的吡唑环存在着一个大的共轭体系,含有一个稳定的烯醇结构,分子通过分子间的氢键形成了网状的结构。更多还原

【Abstract】 The title compound (C17H16N2O3) has been prepared by the oxidation of 1,5-diarylpyrzolidin-3-one with oxygen in the presence of FeCl3, and its structure was characterized by elemental analysis, IR, H NMR and 1 X-ray single-crystal diffraction analysis. The crystal belongs to triclinic, space group P1 with a = 6.6600(13), b = 8.4200(17), c =14.060(3) ?, α = 85.61(3), β = 76.89(3), γ = 81.18(3)?, Z = 2, Dc = 1.298 g/cm3, μ = 0.090mm-1, F(000) = 312, R = 0.048 and wR = 0.1231.X-ray analysis revealed that there exist a large conjugation system in the pyrazole ring, a stable enol form and intermolecular hydrogen bonding as well as network structure in the crystal.更多还原