来曲唑的合成、表征及晶体研究

Synthesis, Characterization and Single Crystal Structure of 4,4′-(1H-1,2,4-Triazol-1-methylene)bisbenzonitrile

合成了抗癌药物 4,4′ ( 1H 1,2 ,4 三唑 1 亚甲基 ) -双 -甲苯基氰 ,测定了其IR ,NMR和单晶结构 ,晶体C17H11N5属单斜晶系 ,空间群P2 1/n ,晶胞参数 :a =0 70 3 0 0 ( 14 )nm ,b =1 6170 ( 3 )nm ,c=1 3 3 60 ( 3 )nm ,β =10 4 80 ( 3 )° ,Z =4.结构解析最终一致性因子R1=0 0 897.

The new compound of 4,4'-(1H-1, 2, 4-triazol-1-methylene) bisbenzonitrile has been synthesized and characterized by IR, NMR spectra and single crystal analysis. The crystal belongs to monoclinic system with space group P2(1)/n, a = 0.7030(14) nm, b = 1.6170(3) nm, c = 1.3360(3) nm, beta = 104.80(3)degrees and Z = 4. In the crystal lattice, the molecules create a super-molecular structure through hydrogen bonding.