摘要
The novel title compound 1-（4-methoxybenzylidene）-2-（1-phenyl-6-trifluoromethyl- 1H-pyrazolo[3,4-d]pyrimidin-4-yl）hydrazine monohydrate （C20HisF3N60-H20, Mr = 430.40） has been synthesized by a four-step procedure including the cyclization, chlorination, hydrazinolysis and condensation reaction, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space groupPbca with a = 8.3779（13）, b = 17.607（3）, c = 26.774（4） A, V= 3949.2（11） A3, Z=8, Dc = 1.448 g/cm3, μ = 0.117 mm-l, F（000） = 1776, the final R = 0.0553 and wR = 0.1516 for 2354 observed reflections with 1 〉 2σ（/）. X-ray diffraction analysis reveals that the title compound is almost coplanar except for the trifluoromethyl and phenyl moieties. In the crystal packing, the molecules are linked by intermolecular O（lW）-H（1WA）-＂N（2）, O（1W）-H（1WA）.--N（4） and N（5）-H（5A）...O（lW） hydrogen bonds via water molecules and stacked through π-π stacking interactions. The preliminary bioassay suggested that the title compound exhibits relatively good antitumor activity against HepG2 and BCG-823.
The novel title compound 1-（4-methoxybenzylidene）-2-（1-phenyl-6-trifluoromethyl- 1H-pyrazolo[3,4-d]pyrimidin-4-yl）hydrazine monohydrate （C20HisF3N60-H20, Mr = 430.40） has been synthesized by a four-step procedure including the cyclization, chlorination, hydrazinolysis and condensation reaction, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space groupPbca with a = 8.3779（13）, b = 17.607（3）, c = 26.774（4） A, V= 3949.2（11） A3, Z=8, Dc = 1.448 g/cm3, μ = 0.117 mm-l, F（000） = 1776, the final R = 0.0553 and wR = 0.1516 for 2354 observed reflections with 1 〉 2σ（/）. X-ray diffraction analysis reveals that the title compound is almost coplanar except for the trifluoromethyl and phenyl moieties. In the crystal packing, the molecules are linked by intermolecular O（lW）-H（1WA）-＂N（2）, O（1W）-H（1WA）.--N（4） and N（5）-H（5A）...O（lW） hydrogen bonds via water molecules and stacked through π-π stacking interactions. The preliminary bioassay suggested that the title compound exhibits relatively good antitumor activity against HepG2 and BCG-823.
基金
Supported by the National Natural Science Foundation of China(No.21262012)
the Open Fund of Key Laboratory of Biologic Resources Protection and Utilization of Hubei Province(No.PKLHB1314)
the Project for Cultivating Excellent Postgraduate's Dissertation of Hubei Minzu University(PY201402)
the First-class Discipline of Forestry in Hubei Minzu University
