Synthesis,characterization and crystal structure of 3-carboxy coumarin
Xuegang Song
Abstract
Xuegang Song
Abstract
The title compound 3-carboxy coumarin(C_(10)H_6O_4,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 P2_1/n with a=11.344(3),b=5.517(1),c=13.820(4),β =106.31(1)°,V=830.1(4) ~3,Z=4,D_c=1.521 g/cm~3,(F(000))=392 and μ(MoKα)=0.763 mm~(-1)(λ=0.71073 ).The structure was refined to R_1=(0.0378) and wR_2=0.1036 for 1 466 observed reflections with I2σ(I).The results of crystal structure determination show that there are a co-planar molecular configuration and a single intramolecular H bond.
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The title compound 3-carboxy coumarin(C_(10)H_6O_4,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 P2_1/n with a=11.344(3),b=5.517(1),c=13.820(4),β =106.31(1)°,V=830.1(4) ~3,Z=4,D_c=1.521 g/cm~3,(F(000))=392 and μ(MoKα)=0.763 mm~(-1)(λ=0.71073 ).The structure was refined to R_1=(0.0378) and wR_2=0.1036 for 1 466 observed reflections with I2σ(I).The results of crystal structure determination show that there are a co-planar molecular configuration and a single intramolecular H bond.
Key concepts: Monoclinic crystal system, Crystal structure, Intramolecular force, Crystallography, Chemistry, Coumarin, Crystal (programming language), Proton NMR