摘要
标题化合物C23H27NO6是由对硝基苯甲醛与5,5-二甲基-1,3-环己二酮在N,N-二甲基甲酰胺中反应而得.结构通过单晶X射线衍射法测定,其晶体属于正交晶系,空间群Pca2(1),a=1.296 5(3)nm,b=2.352 5(4)nm,c=2.807 8(5)nm,Mr=413.46,V=8.564(3)nm3,Dc=1.283 g.cm-3,Z=16,μ(Mo Kα)=0.093 mm-1,F(000)=3 520.晶体结构用直接法解出,采用全矩阵最小二乘法对原子参数进行修正,最终得偏离因子为R=0.048 3,Rw=0.118 2.在晶体结构中,存在着两个共轭的烯醇式结构.四个C O键长分别为0.126 3(7),0.130 5(8),0.127 6(7)和0.130 5(8)nm,呈现出明显的平均化趋势.
The title compound(C23H27NO6 ) has been synthesized by reaction of 4-nitrobenzaldehyde and 5, 5-dimethyl-1, 3-cyclohexanedione in N, N-dimethyl-formamide, and its structure determined by single crystal X-ray diffraction. The crystal is orthorhombic, space group Pca2 (1), a = 1. 296 5(3) nm,b=2. 352 5(4) nm,c=2. 807 8(5) nm,Mr=413.46,V=8. 564(3) nm3 ,Dc=1. 283 g · cm^-3,Z=16,μ(MoKa)=0.093 mm^-1,F(000)=3 520. The structure was solved by direct method, and refined by full-matrix least-squares method to a final R=0. 048 3,Rw=0. 118 2. The crystal structure shows that there are two conjugated enol forms in the molecule. Four C-O bond lengths are 0. 126 3(7), 0. 130 5(8), 0. 127 6(7) and 0. 130 5(8) nm,respectively. So they tend to equal.
出处
《徐州师范大学学报(自然科学版)》
CAS
2005年第3期65-67,78,共4页
Journal of Xuzhou Normal University(Natural Science Edition)
基金
徐州师范大学自然科学基金资助项目(01BXL007)