The crystal structures of benzylammonium phenylacetate and its hydrate

• Main Authors: David Hess, Peter Mayer
• Format: Article
• Language: English
• Published: International Union of Crystallography 2019-02-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; hydrogen bonding; Hirshfeld analysis; intermolecular interactions; ammonium carboxylate salts
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989019000288

The title compounds benzylammonium phenylacetate, C7H10N+·C8H7O2− (1), and its monohydrate, C7H10N+·C8H7O2−·H2O (2), can be obtained by evaporating methanolic solutions containing equimolar amounts of benzylamine and phenylacetic acid in the absence and presence of water, respectively. N—H...O hydrogen bonds in the crystal structure of 1 lead to the formation of hydrophilic channels running along the b-axis direction. The hydrogen-bonding system is best described by fused R34(10) ring patterns, often observed in ammonium carboxylate salts. In 2, the presence of the crystal water leads to the formation of a two-dimensional hydrogen-bonding network. The benzyl moieties in 1 and 2 form hydrophobic layers in the crystal structures with the aromatic rings adopting edge-to-face arrangements.