【摘 要】
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The crystal structure of ethyl 2-methylthio-7-phenylpyrazolo[l,5-a]pyrimidine-3-carboxylate (C16H15N3O2S, Mr = 313.37) has been determined by single-crystal X-r
【机 构】
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College of Chemistry and Molecular Engineering,State Key Laboratory of Elemental-organic Chemistry
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The crystal structure of ethyl 2-methylthio-7-phenylpyrazolo[l,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) (A), β = 94.925(6)°, V= 3064(2) (A)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.
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