3-甲基-6-对甲苯基哒嗪的合成及晶体结构研究

Studies on the Synthesis and Single Crystal Structure of 3-methyl-6-(p-methylphenyl) Pyridazine

首次报道了在三苯基膦钯的催化下 ,用 3 甲基 6 氯哒嗪与对甲苯基硼酸酯偶联合成了具有生物活性的 3 甲基 6 对甲苯基哒嗪 ,并获其单晶 ,测定晶体结构 ,用IR ,1HNMR谱对其进行了表征 .晶体学数据 :C12 H12 N2 ,Mr =184.2 4g/mol,单斜晶系 ,空间群为P2 1 ,a =1.0 0 880 (10 )nm ,b =0 .5 844 0 (10 )nm ,c=1.75 11(4 )nm ,β =97.190 (10 )° ,V =1.0 2 42 (3)nm3 ,Z =4,Dc =1.195Mg/m3 ,F(0 0 0 ) =392 ,μ=0 .0 72mm-1,R=0 .0 388,wR =0 .0 95 7,可观察衍射点 1946个 (I>2σ(I) ) .晶胞中两两环平面之间平行堆积 ,这样可以降低能量 。

WT5”BZ]3 methyl 6 (p methylphenyl) pyridazine has been prepared through the cross coupling reaction of 3 methyl 6 chloropyridazine with 4 methylphenylborate in the presence of palladium catalyst. The structure has been characterized through IR, 1H NMR and X ray single crystal methodology.Crystal data are as follows, C 12 H 12 N 2, M r=184.24 g/mol, monoclinic, space group P 2 1 , a =1.008 80(10) nm, b =0.584 40(10) nm, c =1.751 1(4) nm, β =97.190(10)°, V =1.024 2(3) nm 3, Z =4, D c=1.195 Mg/m 3, F (000)=392, μ =0.072 nm -1 , R =0.038 8, wR =0.0957, Independent reflection points 1 946(I>2σ(I)).There are the π π packing effects between rings in the crystal. [WT5”HZ]