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

作     者：WANG Hong-Qing ZHOU Wei-Ping LIU Zhao-Jie 

作者机构：College of Chemistry ＆ Chemical Engineering Nanhua University Hengyang 421001 China College of Chemistry Central China Normal University Wuhan 430079 China Key Laboratory of Pesticide Chemistry ＆ Application Technology Ministry of Agriculture Beijing 100094 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2006年第25卷第9期

页      面：1105-1109页

核心收录：

学科分类：07[理学] 

基　　金：Project supported by the Natural Science Foundation of Hunan Province (No. 05JJ30022) and Key Laboratory of Pesticide Chemistry & Application Technology  Ministry of Agriculture  China (No. PCAT200401) 

主　　题：1,5-dihydroe synthesis crystal structure 

摘      要：The title compound （C18H15FN6OS） has been synthesized and its crystal structure was determined by X-ray analysis. The crystal belongs to monoclinic system, space group P2 1/n with a = 13.983（10）, b = 7.337（5）, c = 16.702（12） A, α = 90, β = 98.277（12）, γ = 90°, V = 1696（2） A^3, Z = 4, Dc= 1.498 g/cm^3, Mr = 382.42,μ = 0.224 mm^-1, F（000） = 792, the final R = 0.0362 and wR = 0.0878 for 2579 observed reflections with 1 〉 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 A. There exists a part of electron delocalization over the planes of Ⅰ （pyrazolo[3,4-d]pyrimidin-4-one moiety）, Ⅱ （phenyl moiety） and Ⅲ （p-fluorophenylamine moiety）. In the molecule, intermolecular hydrogen bonds between N（6）-H（6）…O（1） and C（ 15）-H（15）…O（ 1 ） are observed.