2-(2-氮氧化吡啶基)苯并噻唑的合成与晶体结构

SYNTHESIS AND CRYSTAL STRUCTURE OF 2-(2-N-OXIDE PYRIDYL) BENZOTHIAZOLE

通过N-氧化吡啶-2-甲醛与邻氨基苯巯酚反应得2-(2-氮氧化吡啶基)苯并噻唑,并测定单晶结构,化合物分子式为C12H8N2OS.晶体属单斜晶系,空间群P21/c,晶胞参数:a=1.1938(2)nm,b=0.48630(10)nm,c=1.8533(4)nm,β=106.09(1)°,V=1.0338(4)nm3,Z=4,Dc=1.467g/cm3,μ=0.289mm-1,F(000)=472,结构偏离因子R1=0.0446,wR2=0.1035.化合物分子间通过非常规氢键和π-π堆积作用而成二维网状结构.

The compound has been synthesized by reaction of 2-formylpyridine N-oxide with 2-aminothiophenol in the ethanol,and its crystal structure had been determined by single crystal X-ray diffraction method.It has the formula C_(12)H_8N_2OS,monoclinic crystallizes and P2_1/c space group with cell parameters:(a=)1.193 8(2) nm,b=0.486 30(10) nm,c=1.853 3(4) nm,β=106.09(1)°,V=1.033 8(4) nm^3,Z=4,D_c=1.467 g/cm^3,μ=0.289 mm^(-1),F(000)=472,R_1=0.044 6,wR_2=0.103 5.There is a 2-D networks through unclassical hydrogen bond and π-π stacking interaction.