水合5-(4-羟基苯酚)四氮唑的溶剂热合成及其晶体结构

Solvent-thermal Synthesis and Crystal Structure of 4-(2H-tetrazol-5-yl)phenol Hydrate

以4-羟基苯氰为原料,用溶剂热法合成了水合5-(4-羟基苯酚)四氮唑晶体[(C7H6N4O).1.5H2O,1],其结构经1H NMR,IR,元素分析及X-单晶衍射表征。1属单斜晶系,C2/c空间群,晶胞参数:a=1.487 2(3)nm,b=0.992 3(2)nm,c=1.304 8(2)nm,β=113.724(3)°,V=1.762 8(5)nm3,Dc=1.365 g.cm-3,F(000)=760,Z=8,μ(MoKα)=0.104 mm-1,R1=0.050 5,wR2=0.117 6。1中存在强烈的分子间氢键和π-π堆积作用。

4-（2H-tetrazol-5-yl） phenol hydrate[ （ C7H6N4O） · 1.5H2o, 1 ] was synthesized by hydrothermal synthesis from 4-hydroxylphenyl cyanide. The structure was characterized by ^1 H NMR, IR, elemental analysis and X-ray diffraction analysis. 1 belongs to monoclinic, space group C2/c with a=1.487 2（3） nm, b =0.992 3（2） nm, c=1.304 8（2） nm, β= 113. 724 （3）°, V= 1.762 8（5） nm^3, Dc = 1. 365 g · cm^-3, F（000） =760, Z = 8,μ（MoKα） =0. 104 mm^-1, R1 = 0.050 5, wR2 = 0.117 6. There exist plentiful and strong intermoleeular hydrogen bonds and π- π interaction in the crystal structure of 1.