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

摘要

The title compound (C_(18)H_(15)FN_6OS) has been synthesized and its crystal structure was determined by X-ray analysis. The crystal belongs to monoclinic system, space group P2_1 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, D_c= 1.498 g/cm~3, M_r = 382.42, μ = 0.224 mm~(-1), F(000) = 792, the final R = 0.0362 and 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(l), 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-fluo-rophenylamine moiety). In the molecule, intermolecular hydrogen bonds between N(6)-H(6)···O(1) and C(15)-H(15)···O(1) are observed.