Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Neis, Christian, Merten, Günter J., Altenhofer, Philipp, Hegetschweiler, Kaspar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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
_version_ 1782232014171144192
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
work_keys_str_mv AT neischristian redeterminationof13diammonio123trideoxycisinositoldichloride
AT mertengunterj redeterminationof13diammonio123trideoxycisinositoldichloride
AT altenhoferphilipp redeterminationof13diammonio123trideoxycisinositoldichloride
AT hegetschweilerkaspar redeterminationof13diammonio123trideoxycisinositoldichloride