4-[(Benzylamino)carbonyl]-1-methylpyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

Abstract

The hemihydrate of 4-[(benzylamino)carbonyl]-1-methylpyridinium bromide, C14H15N2O+·Br−·0.5H2O, was studied by single-crystal and powder X-ray diffraction methods. In the asymmetric unit, two organic cations of similar conformation, two bromide anions and one water molecule are present. In the crystal, N—H...Br hydrogen bonds link the cations and anions. The formation of a set of intermolecular C—H...Br and C—H...π interactions result in double chains extending parallel to [011]. A Hirshfeld surface analysis showed high contributions of H...H and C...H/H...C short contacts to the total Hirshfeld surfaces of the cations.

Keywords

• 4-[(benzylamino)carbonyl]-1-methylpyridinium bromide
• molecular structure
• crystal structure
• hirshfeld surface analysis