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Crystal, Molecular, Electronic Structures and Spectroscopic Characteristics of N-Hydroxyamide of 3-[3,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-1-Iden]-2-Oxopropanoic Acid

Journal of Structural Chemistry, ISSN: 1573-8779, Vol: 60, Issue: 9, Page: 1396-1406
2019
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X-ray crystallography, quantum chemical modeling, IR, and electron spectroscopy methods are used to establish the structure of N-hydroxyamide of 3-[3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-iden]-2-oxopropanoic acid (1) possessing antifungal activity. It is shown that compound 1 exists in the form of an enamino-ketone-hydroxamic isomer in both crystalline state and solutions. The total charges on the atoms of the tetrahydroisoquinoline fragment and the atoms of the substituent in position 1 in molecule 1 are +0.425 e and −0.425 e, respectively. The structural and spectroscopic characteristics can be used in the studies of similar compounds.

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