Structure of ionic cocrystals piperidinium 2-thiobarbiturate–2-thiobarbituric acid

Abstract

The structure of ionic cocrystals of piperidinium 2-thiobarbiturate with 2-thiobarbituric acid PipeH⁺(HTBA⁻)H₂TBA (I) (H₂TBA is 2-thiobarbituric acid, Pipe is piperidine) is determined. The asymmetric unit of I contains a H₂TBA molecule in the form of thionemonocarbonyl 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 strong O–H•••O HB. The topological analysis of the HB network in I is performed.