Crystallographic, thermal and spectroscopic characterization of the anhydrous thiourea−barbituric acid and thiourea−2-thiobarbituric acid co-crystals


Тип публикации: статья из журнала

Год издания: 2019

Идентификатор DOI: 10.1016/j.molstruc.2018.09.035

Ключевые слова: 2-Thiobarbituric acid, Barbituric acid, Infrared spectroscopy, Thiourea, X-ray diffraction

Аннотация: Thiourea (Tu) crystallizes with barbituric acid (H2ba) and 2-thiobarbituric (H2tba) in the aqueous solution to yield co-crystals H2ba∙Tu (1) and H2tba∙Tu (2). Powder of 1 was also obtained from individual compounds via kneading with H2O. The structure of compounds was solved by the X-ray single crystal diffraction technique. In 1–2Показать полностью, N–H⋯O, N–H⋯S, C–H⋯S and C–H⋯O hydrogen bonds form the different 3D nets. In structure 1, centrosymmetric dimers of H2ba and Tu molecules are formed by two N–H⋯O and N–H⋯S hydrogen bonds, respectively. These dimers alternate in one-dimensional tapes. In compound 2, the same molecules are not bound by hydrogen bonds. Here, infinite chains are formed consisting of alternating molecules of H2tba and Tu. In these chains, each of the molecules is connected to the other by two N–H⋯S hydrogen bonds. The compounds have been characterized by powder XRD, TG-DSC, and FT-IR. © 2018 Elsevier B.V.

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Журнал: Journal of Molecular Structure

Выпуск журнала: Vol. 1176

Номера страниц: 865-870


  • Golovnev N.N. (Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation)
  • Molokeev M.S. (Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation, Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, bld. 38 Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation, Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, 680021, Russian Federation)
  • Sterkhova I.V. (Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, 1 Favorsky, Irkutsk, 664033, Russian Federation)
  • Lesnikov M.K. (Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation)

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