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4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate
The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetramethyl-1,8-dioxoxanthenyl and one 4a-hydroxy-3,3,6,6-tetramethyl-1,8-dioxodecahydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-me...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3099750/ https://www.ncbi.nlm.nih.gov/pubmed/21754132 http://dx.doi.org/10.1107/S1600536811008658 |
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author | Mohamed, Shaaban K. Abdelhamid, Antar A. Khalilov, Ali N. Gurbanov, Atash V. Ng, Seik Weng |
author_facet | Mohamed, Shaaban K. Abdelhamid, Antar A. Khalilov, Ali N. Gurbanov, Atash V. Ng, Seik Weng |
author_sort | Mohamed, Shaaban K. |
collection | PubMed |
description | The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetramethyl-1,8-dioxoxanthenyl and one 4a-hydroxy-3,3,6,6-tetramethyl-1,8-dioxodecahydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hydroxy group representing the flap). The hydroxy H atom forms an intramolecular hydrogen bond to the pyridyl N atom. An ethanol solvent molecule is disordered with respect to a water molecule in a 1:1 ratio. The water molecule itself is disordered over two positions of equal occupancy. |
format | Text |
id | pubmed-3099750 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30997502011-07-13 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate Mohamed, Shaaban K. Abdelhamid, Antar A. Khalilov, Ali N. Gurbanov, Atash V. Ng, Seik Weng Acta Crystallogr Sect E Struct Rep Online Organic Papers The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetramethyl-1,8-dioxoxanthenyl and one 4a-hydroxy-3,3,6,6-tetramethyl-1,8-dioxodecahydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hydroxy group representing the flap). The hydroxy H atom forms an intramolecular hydrogen bond to the pyridyl N atom. An ethanol solvent molecule is disordered with respect to a water molecule in a 1:1 ratio. The water molecule itself is disordered over two positions of equal occupancy. International Union of Crystallography 2011-03-12 /pmc/articles/PMC3099750/ /pubmed/21754132 http://dx.doi.org/10.1107/S1600536811008658 Text en © Mohamed et al. 2011 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 Mohamed, Shaaban K. Abdelhamid, Antar A. Khalilov, Ali N. Gurbanov, Atash V. Ng, Seik Weng 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title | 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title_full | 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title_fullStr | 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title_full_unstemmed | 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title_short | 4a-Hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
title_sort | 4a-hydroxy-3,3,6,6-tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1h-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1h-xanthene-1,8-dione ethanol hemisolvate hemihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3099750/ https://www.ncbi.nlm.nih.gov/pubmed/21754132 http://dx.doi.org/10.1107/S1600536811008658 |
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