Dan Long, Yu-Mei Qin, Q. Wu
Aug 1, 2019
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Journal
Journal of Structural Chemistry
Abstract
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(2d,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.