CAJ | 학술논문

以对甲苯基硫代异氰酸酯、氰乙酰胺和环丁酮为原料,在DMF溶剂中,通过微波辅助多组分一锅两步合成标题化合物.结构经红外光谱、核磁共振和元素分析得以确证,并通过单晶X射线衍射进一步确证,其晶体属于三斜晶系,空间群P-1,a=6.443 4（6）nm,b=11.249 0（12）nm,c=11.352 7（14）nm,α=115.042（2）°,β=104.481（10）°,γ=94.405（10）°,Mr=285.36,V=706.01（13）nm3,Dc=1.342 g cm3,Z=2,μ（MoKα）=0.228mm-1,F（000）=300.晶体结构用直接法解出,使用全矩阵最小二乘法对原子参数进行修正,最后的偏离因子R=0.051 8,Rw=0.122 6.
이대갑분기류대이청산지、청을선알화배정동위원료,재DMF용제중,통과미파보조다조분일과량보합성표제화합물.결구경홍외광보、핵자공진화원소분석득이학증,병통과단정X사선연사진일보학증,기정체속우삼사정계,공간군P-1,a=6.443 4（6）nm,b=11.249 0（12）nm,c=11.352 7（14）nm,α=115.042（2）°,β=104.481（10）°,γ=94.405（10）°,Mr=285.36,V=706.01（13）nm3,Dc=1.342 g cm3,Z=2,μ（MoKα）=0.228mm-1,F（000）=300.정체결구용직접법해출,사용전구진최소이승법대원자삼수진행수정,최후적편리인자R=0.051 8,Rw=0.122 6.
The title compound has been synthesized via a green microwave -assisted one -pot two -step re- action of 1 - isothiocyanato - 4 - methylbenzene with 2 - cyanoacetamide and cyclobutanone in DMF, and its structure was determined by monocrystalline X - ray diffraction. The crystal is triclinic, space group P-1 witha =6. 4434（6） nm, b = 11. 2490（12） nm, c = 11. 3527（14） nm, α = 115. 042（2）°, β= 104.481（10）°, γ= 94.405（10）°, Mr= 285.36, V= 706.01（13） nm3, Dc= 1.342 g/cm3, Z= 2,μ（MoK,） = 0. 228 mm-1, F（000） = 300. The structure was solved by direct methods and refined by the full - matrix method of least - squares to the final R = 0. 051 8, Rw = 0. 122 6.