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Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride
The crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·2Cl(−), has been reported previously by Palm [Acta Cryst. (1967 ▶), 22, 209–216] from Weisenberg camera data, with R1 = 10.5%, isotropic refinement of non-H atoms and H atoms not located. We remeasured a data set of the title compou...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344537/ https://www.ncbi.nlm.nih.gov/pubmed/22590299 http://dx.doi.org/10.1107/S1600536812012366 |
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author | Neis, Christian Merten, Günter J. Altenhofer, Philipp Hegetschweiler, Kaspar |
author_facet | Neis, Christian Merten, Günter J. Altenhofer, Philipp Hegetschweiler, Kaspar |
author_sort | Neis, Christian |
collection | PubMed |
description | The crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·2Cl(−), has been reported previously by Palm [Acta Cryst. (1967 ▶), 22, 209–216] from Weisenberg camera data, with R1 = 10.5%, isotropic refinement of non-H atoms and H atoms not located. We remeasured a data set of the title compound and present a more precise structure determination. The asymmetric unit contains two unique 1,3-diammonio-1,2,3-trideoxy-cis-inositol cations and four Cl(−) counter-ions. The cyclohexane rings of both inositol cations adopt chair conformations with two axial hydroxy groups. An extended network of hydrogen bonds is formed. The four chloride counter ions are hydrogen bonded to the hydroxy and ammonium groups of the cations by N—H⋯Cl and O—H⋯Cl interactions. The cations are aligned into wavy layers by cation⋯cation interactions of the form N—H⋯O(ax), N—H⋯O(eq) and O(ax)—H⋯O(eq). Intramolecular hydrogen bonding between the axial hydroxy groups is, however, not observed. |
format | Online Article Text |
id | pubmed-3344537 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33445372012-05-15 Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride Neis, Christian Merten, Günter J. Altenhofer, Philipp Hegetschweiler, Kaspar Acta Crystallogr Sect E Struct Rep Online Organic Papers The crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·2Cl(−), has been reported previously by Palm [Acta Cryst. (1967 ▶), 22, 209–216] from Weisenberg camera data, with R1 = 10.5%, isotropic refinement of non-H atoms and H atoms not located. We remeasured a data set of the title compound and present a more precise structure determination. The asymmetric unit contains two unique 1,3-diammonio-1,2,3-trideoxy-cis-inositol cations and four Cl(−) counter-ions. The cyclohexane rings of both inositol cations adopt chair conformations with two axial hydroxy groups. An extended network of hydrogen bonds is formed. The four chloride counter ions are hydrogen bonded to the hydroxy and ammonium groups of the cations by N—H⋯Cl and O—H⋯Cl interactions. The cations are aligned into wavy layers by cation⋯cation interactions of the form N—H⋯O(ax), N—H⋯O(eq) and O(ax)—H⋯O(eq). Intramolecular hydrogen bonding between the axial hydroxy groups is, however, not observed. International Union of Crystallography 2012-04-18 /pmc/articles/PMC3344537/ /pubmed/22590299 http://dx.doi.org/10.1107/S1600536812012366 Text en © Neis et al. 2012 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 Neis, Christian Merten, Günter J. Altenhofer, Philipp Hegetschweiler, Kaspar Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title | Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title_full | Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title_fullStr | Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title_full_unstemmed | Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title_short | Redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
title_sort | redetermination of 1,3-diammonio-1,2,3-trideoxy-cis-inositol dichloride |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344537/ https://www.ncbi.nlm.nih.gov/pubmed/22590299 http://dx.doi.org/10.1107/S1600536812012366 |
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