Synthesis and Crystal Structure of Ethyl2-Methylthio-7-phenylpyrazolo[1,5-a] pyrimidine-3-carboxylate  

作　　者：文丽荣  郭维斯  李明  曹玮  胡方中  杨华铮  

机构地区：[1]College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042,China [2]College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042,China,State Key Laboratory of Elemental-organic Chemistry, Nankai University, Tianjin 300071,China,State Key Laboratory of Applied Organic Chemist [3]State Key Laboratory of Elemental-organic Chemistry,Nankai University,Tianjin 300071,China

出　　处：《Chinese Journal of Structural Chemistry》2005年第2期169-173,共5页结构化学（英文）

基　　金：The project was supported by the Natural Science Foundation of Shandong Province (No. Y2003B01) ;NNSFC (No. 20172031)

摘　　要：The crystal structure of ethyl 2-methylthio-7-phenylpyrazolo[1,5-a]pyrimidine-3- carboxylate (C16H15N3O2S, Mr = 313.37) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/n with a = 19.361(7), b = 7.595(3), c = 20.910(8) ?, β = 94.925(6)°, V = 3064(2) ?3, Z = 8, Dc = 1.359 g/cm3, μ = 0.222 mm-1, F(000) = 1312, R = 0.0546 and wR = 0.1082 for 5374 unique reflections with 3419 observed ones (I > 2σ(I)). The results show that all ring atoms in the pyrazolopyrimidine moiety are coplanar with strong tensile force. The structure analysis indicates that the single crystal contains strong nonclassical hydrogen bonds.The crystal structure of ethyl 2-methylthio-7-phenylpyrazolo[1,5-a]pyrimidine-3- carboxylate (C16H15N3O2S, Mr = 313.37) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/n with a = 19.361(7), b = 7.595(3), c = 20.910(8) ?, β = 94.925(6)°, V = 3064(2) ?3, Z = 8, Dc = 1.359 g/cm3, μ = 0.222 mm-1, F(000) = 1312, R = 0.0546 and wR = 0.1082 for 5374 unique reflections with 3419 observed ones (I > 2σ(I)). The results show that all ring atoms in the pyrazolopyrimidine moiety are coplanar with strong tensile force. The structure analysis indicates that the single crystal contains strong nonclassical hydrogen bonds.

关 键 词：pyrazolo[1 5-a]pyrimidine crystal structure synthesis 

分 类 号：O626.21[理学—有机化学]