CAJ | 학술논문

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)(A),α=111.933(2)°,β=107.593(2)°,γ=93.675(2)°,V=1 548.9(3)(A)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)(A).此外,在B3LYP/6-31 G*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-대-갑분광선-신타(1)재이록갑완중여을선기록반응득도산솔위89%적N-대-갑분광선-3-을선기-신타(2)(분자식:C17H15NO3S,분자량:313.36),용단정X-사선연사방법측정료2적정체결구병표명:속삼사정계,공간군위P-1,단포삼수위a=10.026 4(13),b=12.591 3(16),c=14.162 1(18)(A),α=111.933(2)°,β=107.593(2)°,γ=93.675(2)°,V=1 548.9(3)(A)3,Dc=1.344 g/cm3,μ=0.221 mm-1,F(000)=656급Z=4.재화합물2중,신타배적9개원자궤호처우동일평면,량개독립분자중적분기배여신타배면소형성적이면각분별시81.1°화95.0°,S-N화S=O적평균건장분별위1.674(4),1.412(4)(A).차외,재B3LYP/6-31 G*수평하용밀도범함이론(DFT)계산화합물2적분자궤도병우화기결구궤하.
Treatment of N-p-tolylsulfonylindole 1 with acetyl chloride in dried dichloromethane gave the title compound, N-p-tolylsuffonyl-3-acetyl-indole 2 (C17H15NO3S, Mr=313.36) in 89% yield. Single-crystal structure of 2 was determined by X-ray crystallography.2 crystallizes in the triclinic system, space group P-1 with a=10.026 4(13),b=12.591 3(16), c=14.162 1(18) (A), α=111.933(2)°, β=107.593(2)°, γ=93.675(2)°,V=1 548.9(3) (A), Dc=1.344 g/cm3,μ=0.221 mm-1, F (000)=656 and Z=4. In the compound, the 9-atom indole ring system is nearly planar, and the dihedral angles formed by the phenyl ring and the indole plane are 81.1°and 95.0°.The average S-N and S=O bond lengths are 1.674(4) and 1.412(4) (A), respectively. Molecular orbital calculation using density functional theory (DFT) at B3LYP/631 G* level optimized the structural geometry of compound 2.