1-苯基-5-(3,4-二甲氧基苯基)-3-羟基吡唑的合成和晶体结构  

Synthesis and Crystal Structure of 5-(3,4-Dimethoxyphenyl)-1-phenyl-3-hydroxypyrazole

作　　者：马骥[1] 朱红军[1] 韦长梅[1] 宋广亮[1] 王锦堂[1] 

机构地区：[1]南京工业大学理学院,应化系,江苏南京210009

出　　处：《Chinese Journal of Structural Chemistry》2004年第11期1312-1315,共4页结构化学（英文）

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。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-1 NMR and X-ray single-crystal diffraction analysis. The crystal belongs to triclinic, space group P $(1) over bar $ with a = 6.6600(13), b = 8.4200(17), c =14.060(3) Angstrom, alpha = 85.61(3), beta = 76.89(3), gamma = 81.18(3)degrees, Z = 2, D-c = 1.298 g/cm(3), mu = 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.

关 键 词：1-苯基-5-(3 4-二甲氧基苯基)-3-羟基吡唑 合成 晶体结构 热稳定性 X射线衍射法 

分 类 号：O626[理学—有机化学]