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 monocl...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.展开更多
基金The project was supported by the Natural Science Foundation of Shandong Province (No. Y2003B01) NNSFC (No. 20172031)
文摘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.
