结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2005年
2期
169-173
,共5页
文丽荣%郭维斯%李明%曹玮%胡方中%杨华铮
文麗榮%郭維斯%李明%曹瑋%鬍方中%楊華錚
문려영%곽유사%리명%조위%호방중%양화쟁
pyrazolo[1,5-a]pyrimidine,crystal structure,synthesis
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.
