【摘要】 合成了化合物2-羧甲硫基-4,6-二甲基嘧啶一水合物,C8H12N2O3S,并用元素分析、IR和1HNMR进行了相关的表征.此化合物的晶体应用X-射线单晶衍射法进行了结构分析.晶体为单斜晶系,空间群P21/n,a=7.654 3(10),b=10.744 1(13),c=13.267 9(17),β=100.797(3)°,Z=4,V=1 071.8(2)3,Dc=1.340 g/cm3,F(000)=456和μ(MoKα)=0.763(λ=0.710 73).对于1 451个观察到的衍射点(I>2σ(I)),结构可以精修到R1=0.0591和wR2=0.154 3.所测得的晶体结构显示,在水和3个2-羧甲硫基-4,6-二甲基嘧啶分子之间,存在有3个分子间氢键.在分子中,S原子与2个C原子形成S-C键,其键长分别为1.765(3)和1.790(3).更多还原

【Abstract】 The compound 4,6-Dimethyl-pyrimidin-2-mercaptoacetic acid monohydrate,C8H12N2O3S,has been prepared and characterization by elemental analysis,IR and 1HNMR.The crystal structure was determined by single crystal X-ray diffraction.The crystal is monoclinic,space group P21/n,with a=7.654 3(10),b=10.744 1(13),c=13.267 9(17)×10-10 m,β=100.797(3) °,Z=4,V=1 071.8(2)3,Dc=1.340 g/cm3,F(000)=456 and μ(MoKα)=0.763(λ=0.710 73 ).The structure was refined to R1=0.059 1 and wR2=0.154 3 for 1 451 observed reflections(I>2σ(I)).The results reveal that there are three intermolecular hydrogen bonds between the water and three units of 4,6-dimethyl-pyrimidin2-mercaptoacetic acid in the crystal.The molecule contains the S atom bonded with two C atoms with S-C bond lengths of 1.765(3) and 1.790(3)(×10-10 m).更多还原