9-O-Ethyl­berberrubinium iodide monohydrate

In the title compound (systematic name: 9-eth­oxy-10-meth­oxy-5,6-dihydro-1,3-dioxolo[4,5-g]isoquinolino­[3,2-a]isoquin­olin-7-ium iodide monohydrate), 2C(21)H(20)NO(4) (+)·2I(−)·H(2)O, two independent mol­ecules pack in the unit cell, where interactions between the molecules are stabilized by weak...

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Autores principales: Grundt, Peter, Pernat, Jennifer, Krivogorsky, Bogdana, Halverson, Melanie A., Berry, Steven M.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983369/
https://www.ncbi.nlm.nih.gov/pubmed/21587567
http://dx.doi.org/10.1107/S1600536810036664
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author Grundt, Peter
Pernat, Jennifer
Krivogorsky, Bogdana
Halverson, Melanie A.
Berry, Steven M.
author_facet Grundt, Peter
Pernat, Jennifer
Krivogorsky, Bogdana
Halverson, Melanie A.
Berry, Steven M.
author_sort Grundt, Peter
collection PubMed
description In the title compound (systematic name: 9-eth­oxy-10-meth­oxy-5,6-dihydro-1,3-dioxolo[4,5-g]isoquinolino­[3,2-a]isoquin­olin-7-ium iodide monohydrate), 2C(21)H(20)NO(4) (+)·2I(−)·H(2)O, two independent mol­ecules pack in the unit cell, where interactions between the molecules are stabilized by weak inter­molecular π–π stacking inter­actions [centroid–centroid distances in the range 3.571 (4) to 3.815 (4)Å]. Inter­molecular C—H⋯O inter­actions are also observed. The iodide anions are disordered with occupancy ratios of 0.94 (1):0.06 (1) and 0.91 (1):0.09 (1). The cationic molecule is planar in structure with a small torsion resulting from the dihydropyridine ring.
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spelling pubmed-29833692010-12-30 9-O-Ethyl­berberrubinium iodide monohydrate Grundt, Peter Pernat, Jennifer Krivogorsky, Bogdana Halverson, Melanie A. Berry, Steven M. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound (systematic name: 9-eth­oxy-10-meth­oxy-5,6-dihydro-1,3-dioxolo[4,5-g]isoquinolino­[3,2-a]isoquin­olin-7-ium iodide monohydrate), 2C(21)H(20)NO(4) (+)·2I(−)·H(2)O, two independent mol­ecules pack in the unit cell, where interactions between the molecules are stabilized by weak inter­molecular π–π stacking inter­actions [centroid–centroid distances in the range 3.571 (4) to 3.815 (4)Å]. Inter­molecular C—H⋯O inter­actions are also observed. The iodide anions are disordered with occupancy ratios of 0.94 (1):0.06 (1) and 0.91 (1):0.09 (1). The cationic molecule is planar in structure with a small torsion resulting from the dihydropyridine ring. International Union of Crystallography 2010-09-18 /pmc/articles/PMC2983369/ /pubmed/21587567 http://dx.doi.org/10.1107/S1600536810036664 Text en © Grundt et al. 2010 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
Grundt, Peter
Pernat, Jennifer
Krivogorsky, Bogdana
Halverson, Melanie A.
Berry, Steven M.
9-O-Ethyl­berberrubinium iodide monohydrate
title 9-O-Ethyl­berberrubinium iodide monohydrate
title_full 9-O-Ethyl­berberrubinium iodide monohydrate
title_fullStr 9-O-Ethyl­berberrubinium iodide monohydrate
title_full_unstemmed 9-O-Ethyl­berberrubinium iodide monohydrate
title_short 9-O-Ethyl­berberrubinium iodide monohydrate
title_sort 9-o-ethyl­berberrubinium iodide monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983369/
https://www.ncbi.nlm.nih.gov/pubmed/21587567
http://dx.doi.org/10.1107/S1600536810036664
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