6533b7dafe1ef96bd126e103
RESEARCH PRODUCT
7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293 K.
Enrique EspinosaSébastien PilletLoredana CanforaGiuseppe Ruisisubject
chemistry.chemical_classificationPyrimidineMolecular StructureHydrogen bondStereochemistryCarboxylic acidStackingCarboxylic AcidsWaterDimethylformamideHydrogen BondingGeneral MedicineCrystal structureCrystallography X-RayGeneral Biochemistry Genetics and Molecular BiologyCoordination complexchemistry.chemical_compoundCrystallographyPyrimidineschemistrytriazolo- [15-a]pyrimidineSettore CHIM/03 - Chimica Generale E InorganicaSolventsDimethylformamideMoleculedescription
The molecular structure of 7-amino-2-methylsulfanyl-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylic acid is reported in two crystal environments, viz. as the dimethylformamide (DMF) monosolvate, C(7)H(7)N(5)O(2)S·C(3)H(7)NO, (I), and as the monohydrate, C(7)H(7)N(5)O(2)S·H(2)O, (II), both at 293 (2) K. The triazolo[1,5-a]pyrimidine molecule is of interest with respect to the possible biological activity of its coordination compounds. While the DMF solvate exhibits a layered structural arrangement through N...O hydrogen-bonding interactions, the monohydrate displays a network of intermolecular O...O and N...O hydrogen bonds assisted by cocrystallized water molecules and weak π-π stacking interactions, leading to a different three-dimensional supramolecular architecture. Based on results from topological analyses of the electron-density distribution in X-H...O (X = O, N and C) regions, hydrogen-bonding energies have been estimated from structural information only, enabling the characterization of hydrogen-bond graph energies.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-09-10 | Acta crystallographica. Section C, Crystal structure communications |