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

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.

Authors
Davydov V.V. 1 , Polyakova E.I. 1 , Ryabov M.A. 1 , Mikhailovskii A.G.2 , Dorovatovsky P.V.3 , Zubavichus Y.V. 4 , Khrustalev V.N. 1, 5
Journal
Journal of Structural Chemistry
Number of issue
9
Language
English
Pages
1396-1406
Status
Published
DOI
10.1134/S002247661909004X
Volume
60
Year
2019
Organizations
  • 1 Peoples Friendship Univ Russia, Moscow, Russia
  • 2 Perm State Pharmaceut Acad, Perm, Russia
  • 3 Kurchatov Inst, Natl Res Ctr, Moscow, Russia
  • 4 Boreskov Inst Catalysis, Fed Res Ctr, Novosibirsk, Russia
  • 5 Russian Acad Sci, Zelensky Inst Organ Chem, Moscow, Russia
Keywords
tetrahydroisoquinoline derivatives; hydroxamic acids; isomerism; crystal structure; electronic structure; IR spectra; electronic spectra
Date of creation
24.12.2019
Date of change
24.12.2019
Short link
https://repository.rudn.ru/en/records/article/record/55664/
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