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 Nicolay N. (Siberian Fed Univ, 79 Svobodny Ave, Krasnoyarsk 660041, Russia)
  • Molokeev Maxim S. (Siberian Fed Univ, 79 Svobodny Ave, Krasnoyarsk 660041, Russia; Fed Res Ctr KSC SB MS, Kirensky Inst Phys, Lab Crystal Phys, Bld 38 Akademgorodok 50, Krasnoyarsk 660036, Russia; Far Eastern State Transport Univ, Dept Phys, 47 Seryshev Str, Khabarovsk 680021, Russia)
  • Sterkhova Irina V. (Russian Acad Sci, Siberian Branch, Favorsky Inst Chem, 1 Favorsky, Irkutsk 664033, Russia)
  • Lesnikov Maxim K. (Siberian Fed Univ, 79 Svobodny Ave, Krasnoyarsk 660041, Russia)