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N-对-甲苯磺酰-吲哚(1)在二氯甲烷中与乙酰基氯反应得到产率为89%的N-对-甲苯磺酰-3-乙酰基-吲哚(2)(分子式:C17H15NO3S,分子量:313.36),用单晶X-射线衍射方法测定了2的晶体结构并表明:属三斜晶系,空间群为P-1,单胞参数为a=10.026 4(13),b=12.591 3(16),c=14.162 1(18),α=111.933(2)°,β=107.593(2)°,γ=93.675(2)°,V=1 548.9(3)3,Dc=1.344 g/cm3,μ=0.221 mm-1,F(000)=656及Z=4。在化合物2中,吲哚环的9个原子几乎处于同一平面,两个独立分子中的苯基环与吲哚环面所形成的二面角分别是81.1°和95.0°,S-N和S=O的平均键长分别为1.674(4),1.412(4)。此外,在B3LYP/6-31G*水平下用密度泛函理论(DFT)计算化合物2的分子轨道并优化其结构几何。
N-p-Toluenesulfonyl-indole (1) was reacted with acetyl chloride in methylene chloride to give N-p-toluenesulfonyl-3-acetyl-indole (2) having a yield of 89% : C17H15NO3S, molecular weight: 313.36). The crystal structure of 2 was determined by single crystal X-ray diffraction and it was found that the crystal belongs to the triclinic system with space group P-1 and unit cell parameters a = 10.026 4 (13) a = 111.933 (2) °, β = 107.593 (2) °, γ = 93.675 (2) °, V = 1 548.9 (3) 3 , Dc = 1.344 g / cm3, μ = 0.221 mm-1, F (000) = 656 and Z = 4. In compound 2, the nine atoms of the indole ring are almost in the same plane. The dihedral angles formed by the phenyl ring and the indole ring in the two independent molecules are 81.1 ° and 95.0 °, respectively. SN and S = O The average bond length was 1.674 (4), 1.412 (4) . In addition, the molecular orbital of compound 2 was calculated by density functional theory (DFT) at the B3LYP / 6-31G * level and its structural geometry was optimized.