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.
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.
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)
