摘要
标题化合物C14H15ClN2O3是由2-氯苯甲醛、乙酰乙酸乙酯、尿素在TsOH作用下用微波辐射反应得到, 结构通过单晶X-射线衍射法确定, 其晶体属三斜晶系, 空间群P, Mr = 294.73, a = 7.688(1), b = 9.106 (2), c = 11.412(2) ? = 102.963(3), = 105.957(2), g = 102.484(2), V = 714.9(2) ?, Z = 2, Dc = 1.369 g/cm3, = 0.276 mm-1, F(000) = 308, 最终的偏离因子为R = 0.0845, wR = 0.2092。在分子结构中嘧啶环为船式结构, 平面1(苯环)与平面2 ((C(8)C(9) C(10)N(2))之间的两面角为 91.57啊?
The title compound (C14H15ClN2O3) was synthesized by the reaction of 2-chlorobenzaldehyde, ethyl acetoacetate, urea and TsOH under microwave irradiation and its structure has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P(1) over bar with a = 7.688(1), b = 9.106(2), c = 11.412(2) Angstrom, alpha = 102.963(3), beta = 105.957(2), gamma = 102.484(2)degrees, V = 714.9(2) Angstrom(3), Z = 2, M-r = 294.73, D-c = 1.369 g/cm(3), mu = 0.276 mm(-1) and F(000)= 308. The structure was solved by direct methods and refined by full-matrix least-squares technique to the final R = 0.0845 and wR = 0.2092. X-ray analysis reveals that the dihedral angle between planes 1 (benzene ring) and 2(C(8)-C(9)-C(10)-N(2)) is 91.5degrees. The pyrimidine ring is in a boat configuration in the structure.
基金
江苏省自然科学基金(BK2001142)江苏省教育厅自然科学基金(01KJB150008)
江苏省化学工程与技术重点实验室开放基金(KJS 02060)资助项目
