Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate

In the structure of the title hydrated salt, NH(4) (+)·C(8)H(5)Cl(2)O(3) (−)·0.5H(2)O, where the anion derives from (3,5-di­chloro­phen­oxy)acetic acid, the ammonium cation is involved in extensive N—H⋯O hydrogen bonding with both carboxyl­ate and ether O-atom acceptors giving sheet structures lying...

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Detalles Bibliográficos
Autor principal: Smith, Graham
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647378/
https://www.ncbi.nlm.nih.gov/pubmed/26594440
http://dx.doi.org/10.1107/S2056989015016345
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author Smith, Graham
author_facet Smith, Graham
author_sort Smith, Graham
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description In the structure of the title hydrated salt, NH(4) (+)·C(8)H(5)Cl(2)O(3) (−)·0.5H(2)O, where the anion derives from (3,5-di­chloro­phen­oxy)acetic acid, the ammonium cation is involved in extensive N—H⋯O hydrogen bonding with both carboxyl­ate and ether O-atom acceptors giving sheet structures lying parallel to (100). The water mol­ecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H⋯O(carboxyl­ate) hydrogen-bonding inter­actions. In the anion, the oxoacetate side chain assumes an antiperiplanar conformation with the defining C—O—C—C torsion angle = −171.33 (15)°.
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spelling pubmed-46473782015-11-20 Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate Smith, Graham Acta Crystallogr E Crystallogr Commun Data Reports In the structure of the title hydrated salt, NH(4) (+)·C(8)H(5)Cl(2)O(3) (−)·0.5H(2)O, where the anion derives from (3,5-di­chloro­phen­oxy)acetic acid, the ammonium cation is involved in extensive N—H⋯O hydrogen bonding with both carboxyl­ate and ether O-atom acceptors giving sheet structures lying parallel to (100). The water mol­ecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H⋯O(carboxyl­ate) hydrogen-bonding inter­actions. In the anion, the oxoacetate side chain assumes an antiperiplanar conformation with the defining C—O—C—C torsion angle = −171.33 (15)°. International Union of Crystallography 2015-09-12 /pmc/articles/PMC4647378/ /pubmed/26594440 http://dx.doi.org/10.1107/S2056989015016345 Text en © Graham Smith 2015 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 Data Reports
Smith, Graham
Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title_full Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title_fullStr Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title_full_unstemmed Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title_short Crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
title_sort crystal structure of ammonium (3,5-di­chloro­phen­oxy)acetate hemihydrate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647378/
https://www.ncbi.nlm.nih.gov/pubmed/26594440
http://dx.doi.org/10.1107/S2056989015016345
work_keys_str_mv AT smithgraham crystalstructureofammonium35dichlorophenoxyacetatehemihydrate

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