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Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination
The crystal structure of the title molecular salt, C(5)H(11)N(3) (+)·2Cl(−), was redetermined. In comparison with the previous study [Bonnet et al. (1975 ▸). Bull. Soc. Fr. Mineral. Crist. 98, 208–213.], the positions of some H atoms were corrected, allowing a more accurate description of the hydro...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645084/ https://www.ncbi.nlm.nih.gov/pubmed/26594557 http://dx.doi.org/10.1107/S2056989015018848 |
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author | Louhibi, Samira Belfilali, Imene Boukli-Hacene, Leila Roisnel, Thierry |
author_facet | Louhibi, Samira Belfilali, Imene Boukli-Hacene, Leila Roisnel, Thierry |
author_sort | Louhibi, Samira |
collection | PubMed |
description | The crystal structure of the title molecular salt, C(5)H(11)N(3) (+)·2Cl(−), was redetermined. In comparison with the previous study [Bonnet et al. (1975 ▸). Bull. Soc. Fr. Mineral. Crist. 98, 208–213.], the positions of some H atoms were corrected, allowing a more accurate description of the hydrogen-bonding scheme. In addition, the absolute structure was also determined. The maximum differences in terms of bond lengths and angles between the two determinations are 0.022 Å and 1.43°, respectively. The organic cation display a anti conformation of the protonated amine function and the imidazolium ring. The dihedral angle between the imidazolium plane and the plane through the C—C—N side chain is 29.58 (3)°. In the crystal, the organic cations and Cl(−) anions are stacked alternatively into layers parallel to (100). N—H⋯Cl hydrogen bonds between all H atoms of the ammonium group and both N—H groups of the imidazolium ring and the Cl(−) acceptor anions lead to the linkage of organic and inorganic layers into a three-dimensional network. |
format | Online Article Text |
id | pubmed-4645084 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46450842015-11-20 Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination Louhibi, Samira Belfilali, Imene Boukli-Hacene, Leila Roisnel, Thierry Acta Crystallogr E Crystallogr Commun Data Reports The crystal structure of the title molecular salt, C(5)H(11)N(3) (+)·2Cl(−), was redetermined. In comparison with the previous study [Bonnet et al. (1975 ▸). Bull. Soc. Fr. Mineral. Crist. 98, 208–213.], the positions of some H atoms were corrected, allowing a more accurate description of the hydrogen-bonding scheme. In addition, the absolute structure was also determined. The maximum differences in terms of bond lengths and angles between the two determinations are 0.022 Å and 1.43°, respectively. The organic cation display a anti conformation of the protonated amine function and the imidazolium ring. The dihedral angle between the imidazolium plane and the plane through the C—C—N side chain is 29.58 (3)°. In the crystal, the organic cations and Cl(−) anions are stacked alternatively into layers parallel to (100). N—H⋯Cl hydrogen bonds between all H atoms of the ammonium group and both N—H groups of the imidazolium ring and the Cl(−) acceptor anions lead to the linkage of organic and inorganic layers into a three-dimensional network. International Union of Crystallography 2015-10-14 /pmc/articles/PMC4645084/ /pubmed/26594557 http://dx.doi.org/10.1107/S2056989015018848 Text en © Louhibi 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 Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Data Reports Louhibi, Samira Belfilali, Imene Boukli-Hacene, Leila Roisnel, Thierry Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title | Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title_full | Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title_fullStr | Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title_full_unstemmed | Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title_short | Crystal structure of 2-(1H-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
title_sort | crystal structure of 2-(1h-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645084/ https://www.ncbi.nlm.nih.gov/pubmed/26594557 http://dx.doi.org/10.1107/S2056989015018848 |
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