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2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

The asymmetric unit of the title compound, C(12)H(10)BNO(5)·0.67H(2)O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B ato...

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Autores principales: Garcia-Grajeda, Blanca A., Höpfl, Herbert, Guerrero-Alvarez, Jorge A., Campos-Gaxiola, José J., Cruz-Enríquez, Adriana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998600/
https://www.ncbi.nlm.nih.gov/pubmed/24826112
http://dx.doi.org/10.1107/S1600536814004267
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author Garcia-Grajeda, Blanca A.
Höpfl, Herbert
Guerrero-Alvarez, Jorge A.
Campos-Gaxiola, José J.
Cruz-Enríquez, Adriana
author_facet Garcia-Grajeda, Blanca A.
Höpfl, Herbert
Guerrero-Alvarez, Jorge A.
Campos-Gaxiola, José J.
Cruz-Enríquez, Adriana
author_sort Garcia-Grajeda, Blanca A.
collection PubMed
description The asymmetric unit of the title compound, C(12)H(10)BNO(5)·0.67H(2)O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra­hedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water mol­ecules are linked into a three-dimensional network by a large number of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further accomplished by π–π inter­actions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å.
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spelling pubmed-39986002014-05-13 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate Garcia-Grajeda, Blanca A. Höpfl, Herbert Guerrero-Alvarez, Jorge A. Campos-Gaxiola, José J. Cruz-Enríquez, Adriana Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(12)H(10)BNO(5)·0.67H(2)O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra­hedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water mol­ecules are linked into a three-dimensional network by a large number of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further accomplished by π–π inter­actions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å. International Union of Crystallography 2014-03-05 /pmc/articles/PMC3998600/ /pubmed/24826112 http://dx.doi.org/10.1107/S1600536814004267 Text en © Garcia-Grajeda 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 Organic Papers
Garcia-Grajeda, Blanca A.
Höpfl, Herbert
Guerrero-Alvarez, Jorge A.
Campos-Gaxiola, José J.
Cruz-Enríquez, Adriana
2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title_full 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title_fullStr 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title_full_unstemmed 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title_short 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
title_sort 2,6-dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4h-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998600/
https://www.ncbi.nlm.nih.gov/pubmed/24826112
http://dx.doi.org/10.1107/S1600536814004267
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