4-Carbamoylpiperidinium phenyl­acetate hemihydrate

The asymmetric unit of the title compound, C(6)H(13)N(2)O(+)·C(8)H(7)O(2) (−)·0.5H(2)O, comprises two isonipecotamide cations, two phenyl­acetate anions and a water mol­ecule of solvation. The hydrogen-bonding environments for both sets of ion pairs are essentially identical with the piperidinium an...

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Detalles Bibliográficos
Autores principales: Smith, Graham, Wermuth, Urs D.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3011685/
https://www.ncbi.nlm.nih.gov/pubmed/21589544
http://dx.doi.org/10.1107/S1600536810047872
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author Smith, Graham
Wermuth, Urs D.
author_facet Smith, Graham
Wermuth, Urs D.
author_sort Smith, Graham
collection PubMed
description The asymmetric unit of the title compound, C(6)H(13)N(2)O(+)·C(8)H(7)O(2) (−)·0.5H(2)O, comprises two isonipecotamide cations, two phenyl­acetate anions and a water mol­ecule of solvation. The hydrogen-bonding environments for both sets of ion pairs are essentially identical with the piperidinium and amide ‘ends’ of each cation involved in lateral heteromolecular hydrogen-bonded cyclic N—H⋯O associations [graph set R (2) (2)(11)] which incorporate a single carboxyl O-atom acceptor. These cyclic motifs enclose larger R (5) (5)(21) cyclic systems, forming sheet substructures which lie parallel to (101) and are linked across b by the single water mol­ecule via water O—H⋯O(c) (c = carboxylate) associations, giving a duplex-sheet structure.
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spelling pubmed-30116852010-12-30 4-Carbamoylpiperidinium phenyl­acetate hemihydrate Smith, Graham Wermuth, Urs D. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(6)H(13)N(2)O(+)·C(8)H(7)O(2) (−)·0.5H(2)O, comprises two isonipecotamide cations, two phenyl­acetate anions and a water mol­ecule of solvation. The hydrogen-bonding environments for both sets of ion pairs are essentially identical with the piperidinium and amide ‘ends’ of each cation involved in lateral heteromolecular hydrogen-bonded cyclic N—H⋯O associations [graph set R (2) (2)(11)] which incorporate a single carboxyl O-atom acceptor. These cyclic motifs enclose larger R (5) (5)(21) cyclic systems, forming sheet substructures which lie parallel to (101) and are linked across b by the single water mol­ecule via water O—H⋯O(c) (c = carboxylate) associations, giving a duplex-sheet structure. International Union of Crystallography 2010-11-20 /pmc/articles/PMC3011685/ /pubmed/21589544 http://dx.doi.org/10.1107/S1600536810047872 Text en © Smith and Wermuth 2010 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 Organic Papers
Smith, Graham
Wermuth, Urs D.
4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title 4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title_full 4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title_fullStr 4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title_full_unstemmed 4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title_short 4-Carbamoylpiperidinium phenyl­acetate hemihydrate
title_sort 4-carbamoylpiperidinium phenyl­acetate hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3011685/
https://www.ncbi.nlm.nih.gov/pubmed/21589544
http://dx.doi.org/10.1107/S1600536810047872
work_keys_str_mv AT smithgraham 4carbamoylpiperidiniumphenylacetatehemihydrate
AT wermuthursd 4carbamoylpiperidiniumphenylacetatehemihydrate

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