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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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). |
format | Online Article Text |
id | pubmed-4647363 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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