4-[2-(4,6-二甲氧基-2-嘧啶氧基)苄胺基]苯甲酸正丙酯的合成和晶体结构

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?

Synthesis and Crystal Structure of n-Propyl-4-[2-(4,6- dimethoxypyrimidin-2-yloxy)benzylamino] Benzoate

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?propoxy- carbonylphenyl)-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) ? = 104.881(1)? V = 2210.6(2) ?, Z = 4, Dc = 1.272 g/cm3, F(000) = 896.00, (MoKa) = 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)～C(12), C(14)～C(19)) are 99.18 and 164.15? respectively, and the dihedral between these two phenyl rings is 94.93? The conformation of the title compound is of boat-like.