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Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure

The asymmetric unit of the title compound, C(8)H(9)NO(2)·H(2)O consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites wit...

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Detalles Bibliográficos
Autores principales: Atria, Ana María, Garland, Maria Teresa, Baggio, Ricardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257293/
https://www.ncbi.nlm.nih.gov/pubmed/25484753
http://dx.doi.org/10.1107/S1600536814022831
Descripción
Sumario:The asymmetric unit of the title compound, C(8)H(9)NO(2)·H(2)O consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N—H⋯O hydrogen bonds together with π–π stacking of the benzene rings [centroid–centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure.