Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2015

Идентификатор DOI: 10.1016/j.molstruc.2015.08.046

Ключевые слова: Bicyclic compounds, Thiobarbiturates, Heterocycles, X-ray diffraction, IR spectroscopy, Theoretical calculations, Acetone, Hydrogen bonds, Infrared spectroscopy, Mass spectrometry, Molecules, Single crystals, Spacecraft instruments, Spectrometry, Spectrum analysis, X ray diffraction, X ray diffraction analysis, Mass spectrometric analysis, Powder X ray diffraction, Representative compound, X-ray single-crystal analysis, Crystal structure

Аннотация: The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethy1-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (I) 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 I 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 P2(1)2(1)2(1), with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) angstrom, Z = 4, V = 1522.1(1) angstrom(3). The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H center dot center dot center dot O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of I. Using the PASS software, the general pharmacological potential of 1 was analyzed. (C) 2015 Elsevier B.V. All rights reserved.

Журнал: JOURNAL OF MOLECULAR STRUCTURE

Выпуск журнала: Vol. 1102

Номера страниц: 101-107

ISSN журнала: 00222860

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Golovnev N.N. (Siberian Federal University)
• Goryunov Y.V. (Siberian Federal University)
• Molokeev M.S. (Far Eastern State Transport University)
• Sterkhova I.V. (Laboratory of Physical Chemistry, Irkutsk Favorsky Institute of Chemistry, SB RAS)
• Atuchin V.V. (Institute of Thermophysics)

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