Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-yl)Benzene-1,2-Diol
- Authors: Long D.1,2, Qin Y.1,2, Wu Q.1,2, Zou X.3, Zhou Z.1,2
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Affiliations:
- School of Pharmaceutical Sciences
- Guizhou Engineering Laboratory for Synthetic Drugs
- Clinical Research Center
- Issue: Vol 60, No 8 (2019)
- Pages: 1339-1344
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162175
- DOI: https://doi.org/10.1134/S0022476619080146
- ID: 162175
Cite item
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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