高效的多组分反应构建N-叔丁基-3-(4-甲氧基苯基)-7,7-二甲基-5-氧-1,4,5,6,7,8-六氢化噌啉-4-甲酰胺化合物及其结构表征

Efficient multicomponent strategy for the synthesis of N-(tert-Butyl)-3-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydrocinnoline-4-carboxamide compound and its crystal structure characterization

标题化合物C22H29N3O3以简单易得的试剂为原料,在乙醇溶剂中,微波辐射下经两步多组分反应合成得到.其结构通过单晶X射线衍射法确定,晶体属三斜晶系,空间群P-1,相对分子质量Mr=383.48,晶胞参数a=1.147 70(12)nm,b=2.065 7(2)nm,c=1.007 80(12)nm,V=2.184 1(4)nm3,Z=4,晶胞密度Dc=1.166 mg/m3,吸收系数μ=0.078mm-1,单胞中电子的数目F(000)=824.晶体结构用直接法解出,经全矩阵最小二乘法对原子参数进行修正,最终的偏离因子为R1=0.070 9,wR2=0.140 5.在晶体结构中新形成的噌啉环为近似于共平面结构,而其中的哒嗪环则为船式构象.

The tion of simple crystal X-ray 1. 147 70（12） title compound C22 H29 Na 03 has been multicomponent two-steps synthesized by the reac reagent in ethanol by microwave irradiation. The structure was determined by single diffraction. The crystal is triclinic, space group P-l, with Mr = 383. 48, a = nm, b=2. 065 7（2） nm, c=1. 007 80（12） nm, V=2. 184 1（4） nm3, Z= 4, Dc=1. 166mg/m3 , μ= 0. 078 mm-1 , F（000）=824. The structure was solved by direct methods and refined by full-mat rix least squares method to th final R1 =0. 070 9,wR2 =0. 140 5. X-ray analysis reveals that the newly formed cinnoline ring in the crystal structure is similar to coplanar structure, while the pyr- idazine ring is boat conformation.