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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
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author Atria, Ana María
Garland, Maria Teresa
Baggio, Ricardo
author_facet Atria, Ana María
Garland, Maria Teresa
Baggio, Ricardo
author_sort Atria, Ana María
collection PubMed
description 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.
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spelling pubmed-42572932014-12-05 Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure Atria, Ana María Garland, Maria Teresa Baggio, Ricardo Acta Crystallogr Sect E Struct Rep Online Research Communications 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. International Union of Crystallography 2014-10-24 /pmc/articles/PMC4257293/ /pubmed/25484753 http://dx.doi.org/10.1107/S1600536814022831 Text en © Atria et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Atria, Ana María
Garland, Maria Teresa
Baggio, Ricardo
Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title_full Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title_fullStr Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title_full_unstemmed Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title_short Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
title_sort crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257293/
https://www.ncbi.nlm.nih.gov/pubmed/25484753
http://dx.doi.org/10.1107/S1600536814022831
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