碘化4-(2-苯并噁唑)-N-甲基吡啶盐的合成和晶体结构

Synthesis and Crystal Structure of 4-(2 -benzoxazolyl)-N-methylpyridinium Iodide

合成了标题化合物碘化 4- ( 2 -苯并唑 ) - N-甲基吡啶盐 ,并对其晶体结构进行了测定 .晶体数据 :C1 3H1 1 IN2 O,Mr=338.15 ,单斜晶系 ,空间群为 C2 / c,a=1.0 0 16 ( 3) nm,b=1.782 0 ( 6 ) nm,c=0 .7399( 1) nm,β=10 9.16 ( 2 )°,V=1.2 434 ( 6 ) nm3,Z=4,Dx=1.81g/ cm3,μ=2 5 .3cm- 1 ,F( 0 0 0 ) =6 5 6 .结构偏离因子 R=0 .0 2 7,Rw=0 .0 35 .结构测定表明 ,有机阳离子中两个杂环平面之间的夹角为 148.9°,是一个大的共轭体系 。

The title compound has been synthesized and determined by X ray diffraction methods. The crystallographic data: C 13 H 11 IN 2O, M r =338.15, monoclinic, space group C 2/c , a =1.001 6(3) nm, b = 1.782 0(6) nm, c =0.739 9(1) nm, β =109.16(2)°, V =1.243 4(6) nm 3, Z =4, D x =1.81 g/cm 3, μ =25.3 cm -1 , F (000)=656, R =0.027, R w=0.035.The results show that the dihedral angle between the benzoazole ring and the pyridine ring is 148.9°.