乙醇合4,4′-(2-氟苯基)-双(3-甲基-1-苯基-5-吡唑啉酮)甲烷的合成及其晶体结构

Synthesis and crystal structure of 4,4′-(2-fluorophenyl)-bis(3-methyl-1-phenyl-5-pyrazolyl) methane ethylate

标题化合物C27H23FN4O2(C2H5OH)是由2分子1-苯基-3-甲基-5-吡唑啉酮和1分子2-苯甲醛微波辐射4 m in,用乙醇重结晶得到。在该化合物的晶体结构中,一个结构单元包含1分子4,4′(2-氟苯基)双(1-苯基-3-甲基-5-吡唑啉酮)甲烷和1分子乙醇。结构通过X射线衍射法确定,其晶体属于单斜晶系,P21/c空间群,Mr=500.56,a=0.949 6(19)nm,b=2.217 4(4)nm,c=1.285 4(3)nm,β=100.71(3)°,V=2.659 5(10)nm3,dc=1.250 g/cm3,Z=4,F(000)=1 056,μ=0.087 mm-1,最终偏差因子分别为R=0.059 1,wR=0.149 9,分子之间通过相邻分子间形成的N—H…O和O—H…N氢键相连。

The title compound C_(27)H_(23)FN_(4)O_(2)(C_(2)H_(5)OH) was obtained by the reaction of 1-phenyl-3-methyl-5-pyrazolone with 2-fluorobenzaldehyde in ethanol in the presence of piperidine under microwave irradiation and recrystallization from ethanol.Its structure was characterized by X-ray single crystal diffraction.The crystal belongs to monoclinic,space group P2_(1)/c with a = 0.949 6(19) nm,b = 2.217 4(4) nm,c = 1.285 4(3) nm,β= 100.71(3)°,V = 2.659 5(10) nm^(3),M_r = 500.56,d_(c) = 1.250 g/cm^(3),Z = 4,F(000) =(1 056),μ = 0.087 mm^(-1),R=(0.059 1) and wR =(0.149 9).Molecules are linked by intermolecular N—H…O and O—H…N hydrogen bonds formed between the adjacent molecules.