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- W2193363189 abstract "Abstract Pyrazine-2-thiocarboxamide ( PTCA ) was obtained after recrystallization and was characterised by elemental analysis, IR spectroscopy and thermogravimetry. Five dimers of PTCA were found in X-ray diffraction studies. These results were then compared with the known structures of a popular drug, i.e. pyrazine-2-carboxamide ( PZA ). S⋯π and π-π interactions were observed in the PTCA crystal structure as a novelty in X-ray measurements and our attention was focused on their role in stabilizing the PCTA structure. The geometry, energy and IR spectra for two conformers ( E , Z ) of PTCA and five dimers (D1-D5) were calculated for the gas phase with the DFT method at 6–311 + G(d,p) basis set. The results of calculations showed that D1 is the most stable dimer among five dimers of PTCA which were found experimentally. Thermal decomposition of PTCA was examined with the use of the TG/IR analysis (20–1000 °C) and the results were discussed. To test the antimicrobial activity of PTCA a biological assay was performed to determine its potentially pharmaceutical applications. The minimum inhibitory (MIC) and minimal bactericidal (fungicidal) concentrations (MBC) for PTCA were determined against six microorganisms." @default.
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- W2193363189 date "2016-02-01" @default.
- W2193363189 modified "2023-10-17" @default.
- W2193363189 title "Attractive S⋯π and π-π interactions in the pyrazine-2-thiocarboxamide structure: Experimental and computational studies in the context of crystal engineering and microbiological properties" @default.
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- W2193363189 doi "https://doi.org/10.1016/j.molstruc.2015.10.032" @default.
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