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 Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2019, Volume: 60, Number: 9, Pages: 1396-1406 Pages count : 11 DOI: 10.1134/S002247661909004X | ||||||||||
Tags | tetrahydroisoquinoline derivatives; hydroxamic acids; isomerism; crystal structure; electronic structure; IR spectra; electronic spectra | ||||||||||
Authors |
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Affiliations |
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Funding (2)
1 | The Ministry of Education and Science of the Russian Federation | |
2 | Ministry of Science and Higher Education of the Russian Federation | 0239-2019-0003 |
Abstract:
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.
Cite:
Davydov V.V.
, Polyakova E.I.
, Ryabov M.A.
, Mikhailovskii A.G.
, Dorovatovsky P.V.
, Zubavichus Y.V.
, Khrustalev V.N.
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. 2019. V.60. N9. P.1396-1406. DOI: 10.1134/S002247661909004X WOS Scopus РИНЦ
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. 2019. V.60. N9. P.1396-1406. DOI: 10.1134/S002247661909004X WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Давыдов В.В.
, Полякова Е.И.
, Рябов М.А.
, Михайловский А.Г.
, Дороватовский П.В.
, Зубавичус Я.В.
, Хрусталёв В.Н.
Кристаллическая и молекулярная структура, электронное строение и спектроскопические характеристики N-гидроксиамида 3-[3,3-диметил-1,2,3,4-тетрагидроизохинолин-1-иден]-2-оксопропановой кислоты
Журнал структурной химии. 2019. Т.60. №9. С.1456-1466. DOI: 10.26902/JSC_id40725 RSCI РИНЦ
Кристаллическая и молекулярная структура, электронное строение и спектроскопические характеристики N-гидроксиамида 3-[3,3-диметил-1,2,3,4-тетрагидроизохинолин-1-иден]-2-оксопропановой кислоты
Журнал структурной химии. 2019. Т.60. №9. С.1456-1466. DOI: 10.26902/JSC_id40725 RSCI РИНЦ
Dates:
Submitted: | Jul 27, 2018 |
Accepted: | Jan 16, 2019 |
Published print: | Sep 1, 2019 |
Published online: | Oct 5, 2019 |
Identifiers:
Web of science | WOS:000488949800004 |
Scopus | 2-s2.0-85073392740 |
Elibrary | 41705401 |
Chemical Abstracts | 2019:1917761 |
OpenAlex | W2979078266 |
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