7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293 K

Giuseppe Ruisi, Sebastien Pillet, Enrique Espinosa

    Research output: Contribution to journalArticlepeer-review

    2 Citations (Scopus)


    The molecular structure of 7-amino-2-methylsulfanyl-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylic acid is reported in twocrystal environments, viz. as the dimethylformamide (DMF)monosolvate, C7H7N5O2S C3H7NO, (I), and as the monohydrate,C7H7N5O2S H2O, (II), both at 293 (2) K. The triazolo-[1,5-a]pyrimidine molecule is of interest with respect to thepossible biological activity of its coordination compounds.While the DMF solvate exhibits a layered structural arrangementthrough N...O hydrogen-bonding interactions, themonohydrate displays a network of intermolecular O...Oand N...O hydrogen bonds assisted by cocrystallized watermolecules and weak π–π stacking interactions, leading to adifferent three-dimensional supramolecular architecture.Based on results from topological analyses of the electrondensitydistribution in X—H...O (X = O, N and C) regions,hydrogen-bonding energies have been estimated from structuralinformation only, enabling the characterization ofhydrogen-bond graph energies.
    Original languageEnglish
    Pages (from-to)o503-o507
    Number of pages5
    Publication statusPublished - 2010

    All Science Journal Classification (ASJC) codes

    • General Biochemistry,Genetics and Molecular Biology

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