6533b7d7fe1ef96bd126900f
RESEARCH PRODUCT
N-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid--a salt, a cocrystal or both?
Fangfang PanUlli EnglertIrmgard Kalfsubject
crystal structureStereochemistryPyridinesProtonationCrystallography X-RayCocrystalMedicinal chemistrysalt-cocrystal continuumAdductInorganic ChemistryAcetic acidchemistry.chemical_compoundDeprotonationpharmaceutically active ingredientsMaterials ChemistryMoleculesaltPhysical and Theoretical Chemistrycocrystalta116Acetic Acidchemistry.chemical_classificationSulfonamidesmesitylenesulfonamideMolecular StructureHydrogen bondHydrogen BondingCondensed Matter PhysicsSulfonamidebenzenesulfonamidechemistryIR spectroscopySaltsdescription
In the solid obtained fromN-(6-methylpyridin-2-yl)mesitylenesulfonamide and acetic acid, the constituents interactviatwo N—H...O hydrogen bonds. The H atom situated in one of these short contacts is disordered over two positions: one of these positions is formally associated with an adduct of the neutral sulfonamide molecule and the neutral acetic acid molecule, and corresponds to a cocrystal, while the alternative site is associated with salt formation between a protonated sulfonamide molecule and deprotonated acetic acid molecule. Site-occupancy refinements and electron densities from difference Fourier maps suggest a trend with temperature, albeit of limited significance; the cocrystal is more relevant at 100 K, whereas the intensity data collected at room temperature match the description as cocrystal and salt equally well.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-06-16 | Acta crystallographica. Section C, Structural chemistry |