Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1782313396836761600 |
---|---|
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. |
format | Online Article Text |
id | pubmed-3998600 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT garciagrajedablancaa 26dihydroxy4oxo2pyridin1ium3yl4h132benzodioxaborinin2ide067hydrate AT hopflherbert 26dihydroxy4oxo2pyridin1ium3yl4h132benzodioxaborinin2ide067hydrate AT guerreroalvarezjorgea 26dihydroxy4oxo2pyridin1ium3yl4h132benzodioxaborinin2ide067hydrate AT camposgaxiolajosej 26dihydroxy4oxo2pyridin1ium3yl4h132benzodioxaborinin2ide067hydrate AT cruzenriquezadriana 26dihydroxy4oxo2pyridin1ium3yl4h132benzodioxaborinin2ide067hydrate |