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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...

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Autores principales: Louhibi, Samira, Belfilali, Imene, Boukli-Hacene, Leila, Roisnel, Thierry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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