《Synthesis and Structure of 5-Amino-6-(4-fluorophenylamino)-3-methylthio-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one》.pdfVIP

25 卷9 期 JIEGOU HUAXUE Vol. 25, No. 9 2006. 9 Chinese J. Struct. Chem. 1105~1109 Synthesis and Structure of 5-Amino- 6-(4-fluorophenylamino)-3-methylthio-1- phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one WANG Hong-Qinga, b, c ZHOU Wei-Pinga LIU Zhao-Jieb a(College of Chemistry Chemical Engineering, Nanhua University, Hengyang 421001, China) b (College of Chemistry, Central China Normal University, Wuhan 430079, China) c(Key Laboratory of Pesticide Chemistry Application Technology, Ministry of Agriculture, Beijing 100094, China) ABSTRACT The title compound (C H FN OS) has been synthesized and its crystal structure 18 15 6 was determined by X-ray analysis. The crystal belongs to monoclinic system, space group P21/n with a = 13.983(10), b = 7.337(5), c = 16.702(12) Å, α= 90, β = 98.277(12), γ= 90º, V = 1696(2) Å3 3 1 , Z = 4, D = 1.498 g/cm , M = 382.42, μ = 0.224 mm , F(000) = 792, the final R = 0.0362 and c r wR = 0.0878 for 2579 observed reflections with I 2σ(I). In the title compound, the atoms of C(1), C(2), C(3), C(4), C(5), N(1), N(2), N(3), N(4), N(5), N(6), O(1) and S(1) form a fully delocalized system with the average deviation of 0.0307 Å. There exists a part of electron delocalization