双呋喃醛缩二氨基硫脲腙的分子结构测定

Molecular Structure of Bis-furfural-thiocarbazone

双呋喃醛缩二氨基硫脲腙的分子结构测定黄泰山，姚志扬（化学系）为进一步了解杂环羰基化合物和肼基的缩合反应，并系统比较这一类杂环单缩氨基硫脲腙和双缩二氨基硫脲腙的分子结构对生理药理的相关性，特别是它们的抗结核菌和化疗作用￣［１，２］，以前曾合成吡啶，呋喃...

The compound C_11H_10N_4O_2S·0.5DMFwas svnthesized by the reaction ofCS_2,N_2H_4H_2O and 2- furfural;Mr = 298.79,orange- yellow needle- like crystal,triclinic system,S. G.Pl,a=0.8912(3),b=0.9989(3),c = 1.610 7(4)nm,a=83.618(6),β=87. 105(5) ,γ=86.115(3),V=1. 420 4 nm￣3,z = 4,Dx= 1.397 g/cm￣3,λ(MoK。= 0. 071 073 nm),μ=2.170cm￣(-1),F(000 )= 616.The structure was solved by direct methods and full-matrix ledst-sqtlaresprograms using 3226 observable independent reflections and 370 variable parameters for all non-hydrogen atoms and refined to final R_1= 0048,R_2= 0. 049(W= 1),△/σ= 0. 00,with a maxi-mum error of an observation value of unit weight at 1. 078. The maximum electron density in thefinal difference Fourier map was,△ρmax= 0.286 × l0￣3 e/nm￣3.The structure analysis on singlecrystal revealed that the asymmetry unit consists of two non-crystallography symmetry relatedindependent molecules and one solvent DMF molecule. Because of the network of hydrogen bondsas N- H…0…H-N’was formed between two molecules and DMF bridged by oxygen atom inDMF and hydrogen atoms in imido-group.TherefOre two discrete molecules was packed moreclosely together and became to independent structure unit.