Structure of ionic crystals tiobarbituraty 2-piperidin-2 thiobarbituric acid
N.N. Golovnev1, M.S. Molokeev2,3, I.V. Sterkhova4, I.I. Golovneva5
1Siberian Federal University, Krasnoyarsk, 660041 Russia
2Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
3Far Eastern State University of Railway Transport, Khabarovsk, 680000 Russia
4Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, 630090 Russia
5Krasnoyarsk State Agrarian University, Krasnoyarsk, 660049 Russia
Keywords: структура, ионные сокристаллы, 2-тиобарбитуровая кислота, пиперидин, водородные связи, ИК спектроскопия, structure, ionic cocrystals, 2-thiobarbituric acid, piperidine, hydrogen bonds, IR spectroscopy
Abstract
The structure of ionic cocrystals of piperidinium 2-thiobarbiturate with 2-thiobarbituric acid PipeH+(HTBA-)H2TBA (I) (Н2ТВА is 2-thiobarbituric acid, Pipe is piperidine) is determined. The asymmetric unit of I contains a H2TBA molecule in the form of the thione monocarbonyl tautomer, the HTBA- ion, and the PipeH+ piperidinium ion. The structure is stabilized by the intermolecular O-H⋯O, N-H⋯S, and N-H⋯O hydrogen bonds (HBs) forming a three-dimensional framework. The results of single crystal XRD and IR spectroscopy indicate the formation of a strong O-H⋯O HB. The topological analysis of the HB network in I is performed.
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