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


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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.

About the authors

D. Long

School of Pharmaceutical Sciences; Guizhou Engineering Laboratory for Synthetic Drugs

Email: 1398494940@qq.com
China, Guiyang; Guiyang

Y. Qin

School of Pharmaceutical Sciences; Guizhou Engineering Laboratory for Synthetic Drugs

Email: 1398494940@qq.com
China, Guiyang; Guiyang

Q. Wu

School of Pharmaceutical Sciences; Guizhou Engineering Laboratory for Synthetic Drugs

Email: 1398494940@qq.com
China, Guiyang; Guiyang

X. Zou

Clinical Research Center

Email: 1398494940@qq.com
China, Guiyang

Z. Zhou

School of Pharmaceutical Sciences; Guizhou Engineering Laboratory for Synthetic Drugs

Author for correspondence.
Email: 1398494940@qq.com
China, Guiyang; Guiyang

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