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

Autor: Rudiuk, Vitalii V., Shaposhnik, Anna M., Baumer, Vyacheslav M., Levandovskiy, Igor A., Shishkina, Svitlana V.
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Zdroj: Acta Crystallographica Section E: Crystallographic Communications; May2022, Vol. 78 Issue 5, p496-499, 11p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index