4-[(Benzyl-amino)-carbon-yl]-1-methyl-pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 78; no. Pt 5; pp. 496 - 499
• Main Authors: Rudiuk, Vitalii V, Shaposhnik, Anna M, Baumer, Vyacheslav M, Levandovskiy, Igor A, Shishkina, Svitlana V
• Format: Journal Article
• Language: English
• Published: England International Union of Crystallography 01.05.2022
• Subjects: Research Communications; mol­ecular structure; crystal structure; Hirshfeld surface analysis; 4-[(benzyl­amino)­carbon­yl]-1-methyl­pyridinium bromide
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989022003784

The hemihydrate of 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium bromide, C H N O ·Br ·0.5H O, 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 mol-ecule are present. In the crystal, N-H⋯Br hydrogen bonds link the cations and anions. The formation of a set of inter-molecular C-H⋯Br and C-H⋯π inter-actions 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.