Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K

The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement par...

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Detalles Bibliográficos
Autores principales: Fabbiani, Francesca P. A., Dittrich, Birger
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2959848/
https://www.ncbi.nlm.nih.gov/pubmed/21581328
http://dx.doi.org/10.1107/S1600536808037409
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author Fabbiani, Francesca P. A.
Dittrich, Birger
author_facet Fabbiani, Francesca P. A.
Dittrich, Birger
author_sort Fabbiani, Francesca P. A.
collection PubMed
description The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N—H⋯O and O—H⋯O bonds.
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spelling pubmed-29598482010-12-30 Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K Fabbiani, Francesca P. A. Dittrich, Birger Acta Crystallogr Sect E Struct Rep Online Organic Papers The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N—H⋯O and O—H⋯O bonds. International Union of Crystallography 2008-11-13 /pmc/articles/PMC2959848/ /pubmed/21581328 http://dx.doi.org/10.1107/S1600536808037409 Text en © Fabbiani and Dittrich 2008 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
Fabbiani, Francesca P. A.
Dittrich, Birger
Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title_full Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title_fullStr Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title_full_unstemmed Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title_short Redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 K
title_sort redetermination and invariom refinement of 1-cyclo­propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro­quinoline-3-carboxyl­ate hexa­hydrate at 120 k
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2959848/
https://www.ncbi.nlm.nih.gov/pubmed/21581328
http://dx.doi.org/10.1107/S1600536808037409
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