Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-yl)Benzene-1,2-Diol

The isoxazole derivative 4-(3,5-dimethylisoxazol-4-yl)benzene-1,2-diol is synthesized and characterized by spectroscopy. The structure is further determined by single crystal X-ray diffraction. We also use the B3LYP method to calculate the optimized structure of the molecule by DFT using the 6-311+G(2 d,p ) basis set. A comparison of the obtained structures is made. The results show that the crystal structures determined by single crystal X-ray diffraction and the DFT calculation are very close.