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New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy / N. N. Golovnev [et al.] // J. Mol. Struct. - 2015. - Vol. 1102. - P. 101-107, DOI 10.1016/j.molstruc.2015.08.046. - Cited References: 40. - The work was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015 (Contract 3049). V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation (Contract 14.607.21.0106). The authors also thank SFU CEJU for the technical support
. - ISSN 0022-2860
Перевод заглавия: Новый класс бициклических соединений полученных из тиобарбитуровой кислоты с представителем 1,3-диэтил-7-гидрокси-5,5,7-триметил-2-тиоксо-1,2,3,5,6,7-гексагидро-4H-пирано[2,3-d]пиримидин-4-он. Синтез, кристаллическая структура, масс спектроскопия и ИК спектроскопия
Рубрики:
1,3-diethyl-2-thiobarbituric acid
Crystal-structure
2-thiobarbituric acid
Barbituric-acid
Hydrogen-bond
Derivatives
Diffraction
Equilibria
Inhibitors
Series
Кл.слова (ненормированные):
Bicyclic compounds -- Thiobarbiturates -- Heterocycles -- X-ray diffraction -- IR spectroscopy -- Theoretical calculations
Аннотация: The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (1) have been crystallized from the solution containing 1,3-diethyl-2-thiobarbituric acid (HDETBA) and equal volumes of concentrated HCl and acetone A possible stoichiometric reaction mechanism has been suggested. The crystal structure of 1 has been determined by X-ray single crystal analysis. The phase purity of the precipitate has been verified by powder X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic structure, space group P212121, with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) Å, Z = 4, V = 1522.1(1) Å3. The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H...O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of 1. Using the PASS software, the general pharmacological potential of 1 was analyzed.
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Держатели документа:
Siberian Federal University, Svobodny Aven. 79, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, SB RAS, Bld. 38, Akademgorodok 50, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, 47 Serysheva Str., Khabarovsk, Russian Federation
Laboratory of Physical Chemistry, Irkutsk Favorsky Institute of Chemistry, SB RAS, 1 Favorsky, Irkutsk, Russian Federation
Laboratory of Optical Materials and Structures, SB RAS, Institute of Semiconductor Physics, 13 Lavrentiev Aven., Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, 36 Lenin Aven., Tomsk, Russian Federation
Laboratory of Semiconductor, Dielectric Materials, Novosibirsk State University, 2 Pirogov Str., Novosibirsk, Russian Federation
Institute of Thermophysics, 1 Lavrentiev Aven., Novosibirsk, Russian Federation
Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Goryunov, Y. V.; Atuchin, V. V.
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