摘要
2-甲砜基-4,6二甲氧基嘧啶和N-(4-丙氧羰基苯基)-2-羟基苄胺在四氢呋喃溶液中反应, 生成标题化合物4-[2-(4,6-二甲氧基-2-嘧啶氧基)苄胺基]苯甲酸正丙酯,并测定了其晶体结构。该化合物分子式为C23H25N3O5,晶体属单斜晶系,空间群为P2/n,晶胞参数为a = 14.8504(8),b = 9.4420(4),c = 16.3129(9) 牛 = 104.881(1)埃琕 = 2210.6(2) 3,Z = 4,Dc = 1.272 g/cm3,F(000) = 896.00,(MoK? = 0.91 cm-1,R = 0.051,wR = 0.118,获得19761衍射数据,其中独立衍射点5004个。经元素分析、IR、MS和HNMR等对化合物的结构进行了表征。在分子结构中,各有3个不同的共轭平面。嘧啶环和苯环(C(7) C(12)),及苯环(C(14) C(19))的夹角分别为99.18 , 164.15埃?个苯环之间的夹角为94.93啊;衔锍世啻焦瓜蟆?
The title compound n-propyl-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino] benzoate (C23H25N3O5) was synthesized by the reaction of 2-methanesulfonyl-4,6-dimethoxy pyrimidine and N-(4'-propoxycarbonylphenyl)-2-hydroxybenzylamine in THF, and its structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P2/n with a = 14.8504(8), b = 9.4420(4), c = 16.3129(9) Angstrom, beta = 104.881(1)degrees, V = 2210.6(2) Angstrom(3), Z = 4, D-c = 1.272 g/cm(3), F(000) = 896.00, mu(MoKalpha) = 0.91cm(-1), R = 0.051 and wR = 0.118. Of the 19761 collected reflections, 5004 were unique. The title compound was also characterized by elemental analysis, IR, MS and H NMR. In the molecule there exist three different planes. In each of them a conjugated system is formed. The dihedrals between the pyrimidine plane and two phenyl planes (C(7)similar toC(12), C(14)similar toC(19)) are 99.18 and 164.15degrees, respectively, and the dihedral between these two phenyl rings is 94.93degrees. The conformation of the title compound is of boat-like.
基金
国家自然科学基金资助项目(20272052)
