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