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).
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 P2 1/n, with a= 7. 654 3 （10）, b= 10. 744 1 （13）, c=13.267 9（17）×10^-10m , β=100. 797（3） ,Z=4, V=1 071.8（2）A^3,Dc=1. 340 g/cm^3, F（000）=456 and ,u（MoK,a=0. 763（λ=0. 710 73 A）. 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-pyrimidin-2-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^-10m）.
出处
《中南民族大学学报（自然科学版）》
CAS
2008年第2期7-10,共4页
Journal of South-Central University for Nationalities：Natural Science Edition
基金
湖北省自然科学基金资助项目(2007ABA121)
中南民族大学自然科学基金重点资助项目(YZZ07005)
关键词
2-羧甲硫基-4
6-二甲基嘧啶
合成
表征
晶体结构
4,6-dimethyl-pyrimidin-2-mercaptoacetic acid
synthesis
characterization
crystal structure
