Abstract
The compound 6-hydroxy-4-methyl-5,7-dinitrocoumarin (2) was synthesized with high yield by the nitration of compound 1. Its molecular structure was determined using X-ray diffractometry and compared with the structure obtained from semiempirical, HF, and B3LYP methods. B3LYP calculations offer the best conformity with X-ray diffractometry for bond lengths and bond angles, whereas AM1 results are significantly close to them and provide the best superimposition with the entire 3D crystal structure.
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