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Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K

Crystal structures of the title compound (systematic name: morpholin-4-ium 2,5-di­bromo-4-hy­droxy-3,6-dioxo­cyclo­hexa-1,4-dien-1-olate), C(4)H(10)NO(+)·C(6)HBr(2)O(4) (−), were determined at three temperatures, viz. 130, 145 and 180 K. The asymmetric unit comprises one morpholinium cation and two...

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Autores principales: Gotoh, Kazuma, Tahara, Yuki, Ishida, Hiroyuki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647363/
https://www.ncbi.nlm.nih.gov/pubmed/26594413
http://dx.doi.org/10.1107/S2056989015017272
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author Gotoh, Kazuma
Tahara, Yuki
Ishida, Hiroyuki
author_facet Gotoh, Kazuma
Tahara, Yuki
Ishida, Hiroyuki
author_sort Gotoh, Kazuma
collection PubMed
description Crystal structures of the title compound (systematic name: morpholin-4-ium 2,5-di­bromo-4-hy­droxy-3,6-dioxo­cyclo­hexa-1,4-dien-1-olate), C(4)H(10)NO(+)·C(6)HBr(2)O(4) (−), were determined at three temperatures, viz. 130, 145 and 180 K. The asymmetric unit comprises one morpholinium cation and two halves of crystallographically independent bromanilate monoanions, which are located on inversion centres. The conformations of the two independent bromanilate anions are different from each other with respect to the O—H orientation. In the crystal, the two different anions are linked alternately into a chain along [211] through a short O—H⋯O hydrogen bond, in which the H atom is disordered over two positions. The refined site-occupancy ratios, which are almost constant in the temperature range studied, are 0.49 (3):0.51 (3), 0.52 (3):0.48 (3) and 0.50 (3):0.50 (3), respectively, at 130, 145 and 180 K, and no significant difference in the mol­ecular geometry and the mol­ecular packing is observed at the three temperatures. The morpholinium cation links adjacent chains of anions via N—H⋯O hydrogen bonds, forming a sheet structure parallel to (-111).
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spelling pubmed-46473632015-11-20 Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K Gotoh, Kazuma Tahara, Yuki Ishida, Hiroyuki Acta Crystallogr E Crystallogr Commun Research Communications Crystal structures of the title compound (systematic name: morpholin-4-ium 2,5-di­bromo-4-hy­droxy-3,6-dioxo­cyclo­hexa-1,4-dien-1-olate), C(4)H(10)NO(+)·C(6)HBr(2)O(4) (−), were determined at three temperatures, viz. 130, 145 and 180 K. The asymmetric unit comprises one morpholinium cation and two halves of crystallographically independent bromanilate monoanions, which are located on inversion centres. The conformations of the two independent bromanilate anions are different from each other with respect to the O—H orientation. In the crystal, the two different anions are linked alternately into a chain along [211] through a short O—H⋯O hydrogen bond, in which the H atom is disordered over two positions. The refined site-occupancy ratios, which are almost constant in the temperature range studied, are 0.49 (3):0.51 (3), 0.52 (3):0.48 (3) and 0.50 (3):0.50 (3), respectively, at 130, 145 and 180 K, and no significant difference in the mol­ecular geometry and the mol­ecular packing is observed at the three temperatures. The morpholinium cation links adjacent chains of anions via N—H⋯O hydrogen bonds, forming a sheet structure parallel to (-111). International Union of Crystallography 2015-09-26 /pmc/articles/PMC4647363/ /pubmed/26594413 http://dx.doi.org/10.1107/S2056989015017272 Text en © Gotoh et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Gotoh, Kazuma
Tahara, Yuki
Ishida, Hiroyuki
Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title_full Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title_fullStr Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title_full_unstemmed Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title_short Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K
title_sort crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 k
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647363/
https://www.ncbi.nlm.nih.gov/pubmed/26594413
http://dx.doi.org/10.1107/S2056989015017272
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