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Synthesis and crystal structure determination of 6-phenyl-5-phenylsulfonyl-1,2,3,4-tetrahydropyrimidine-2-thione from neutron powder diffraction dataстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Rybakov V.B., Chernyshev V.V., Tafeenko V.A., Shutalev A.D., Kurbakov A.I., Trounov V.A.
- Журнал: Zeitschfrift für Kristallographie
- Том: 216
- Номер: 12
- Год издания: 2001
- Издательство: R. Oldenbourg
- Местоположение издательства: Germany
- Первая страница: 629
- Последняя страница: 632
- DOI: 10.1524/zkri.216.12.629.22491
- Аннотация: The title compound was synthesized by reaction of N-(azidomethyl)thiourea or N-(tosylmethyl)thiourea with alpha-phenylsulfonylacetophenone in the presence of sodium hydride followed by p-toluenesulfonic acid treatment of the obtained N-[3-oxo-3-phenyl-2-(phenylsulfonyl)propyl]thiourea. The molecular and crystal structure of 6-phenyl-5-phenylsulfonyl-1,2,3,4-tetrahydropyrimidine-2-thione (C14H13N2O2S2; space group P2(1)/a; Z=4; a = 17.396(1) Angstrom, b=5.887(1) Angstrom, c = 15.665(2) Angstrom, = beta=104.89(1)degrees) have been determined and refined from neutron (the neutron diffraction was very effective for describing of this system due to using of partial hydrogen-deuterium substitution) powder diffraction data using grid search and a Rietveld procedures. The crystal structure is formed by centrosymmetric hydrogen-bonded dimers along a axis, synthesis of 6-phenyl-5-phenylsulfonyl-1,2.3,4-tetrahydropyrimidine-2-thione (5) which is a representative of earlier unknown type of (1) is reported. The most interesting topic of this research is a program of development of organic compounds (medicines) with radioprotector properties for using in profilactic and medical treatments of different type of radiation damages of human organisms. Possible relations of these proper-ties with structural peculiarities is very interesting too. Also described herein are the results of the neutron powder diffraction structure determination of (5) with the grid search procedure [8], because this compound is available only as powder and no data on the crystal structure of (5) was found in the Cambridge Structural Database [9]. In this study unique sensitivity of neutron diffraction for H-D substitution was used for more deeper insight in hydrogen bonding net.
- Добавил в систему: Чернышев Владимир Васильевич