3-羧酸香豆素的合成,表征和晶体结构

应用Meldrum酸和2-甲氧基苯甲醛制备了3-羧酸香豆素(C10H6O4, Mr=190.15),并用元素分析﹑IR和1H NMR手段进行了表征. 化合物的晶体X-射线衍射分析表明,晶体为单斜晶系,空间群为P21/n, a=11.344(3), b=5.517(1), c=13.820(4)(A), β=106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 和μ(MoKα)=0.763 mm-1(λ=0.71073(A)). I＞2σ(I)的衍射数为1 466,最后结构精修因子为R1=0.037 8和wR2=0.1036. 晶体结构分析表明,在分子中存在有一个共平面和一个分子内H键.

Synthesis, characterization and crystal structure of 3-carboxy coumarin

The title compound 3-carboxy coumarin (C10H6O4, Mr=190.15) has been prepared and characterized by elemental analysis, IR and 1H NMR. The crystal structure was determined by single crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a=11.344(3), b=5.517(1), c=13.820(4)(A), β =106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 and μ(MoKα)=0.763 mm-1 (λ=0.71073(A)). The structure was refined to R1=0.0378 and wR2=0.1036 for 1 466 observed reflections with I＞2σ(I). The results of crystal structure determination show that there are a co-planar molecular configuration and a single intramolecular H bond.