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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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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. |
format | Online Article Text |
id | pubmed-4257293 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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