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Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate

The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33–41] but the atomic coordinates were not reported or deposited in the Cambridge Structur...

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Autores principales: Pereira Silva, P. S., Ghalib, Raza Murad, Mehdi, Sayed Hasan, Hashim, Rokiah, Sulaiman, Othman
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971414/
https://www.ncbi.nlm.nih.gov/pubmed/21578232
http://dx.doi.org/10.1107/S1600536809039403
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author Pereira Silva, P. S.
Ghalib, Raza Murad
Mehdi, Sayed Hasan
Hashim, Rokiah
Sulaiman, Othman
author_facet Pereira Silva, P. S.
Ghalib, Raza Murad
Mehdi, Sayed Hasan
Hashim, Rokiah
Sulaiman, Othman
author_sort Pereira Silva, P. S.
collection PubMed
description The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33–41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815 (6) and 0.185 (6). The indeno group is almost planar [maximum deviation 0.0922 (14) Å] and makes an angle of 68.81 (4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O—H⋯O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis.
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spelling pubmed-29714142010-12-30 Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate Pereira Silva, P. S. Ghalib, Raza Murad Mehdi, Sayed Hasan Hashim, Rokiah Sulaiman, Othman Acta Crystallogr Sect E Struct Rep Online Organic Papers The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33–41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815 (6) and 0.185 (6). The indeno group is almost planar [maximum deviation 0.0922 (14) Å] and makes an angle of 68.81 (4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O—H⋯O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis. International Union of Crystallography 2009-10-03 /pmc/articles/PMC2971414/ /pubmed/21578232 http://dx.doi.org/10.1107/S1600536809039403 Text en © Pereira Silva et al. 2009 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
Pereira Silva, P. S.
Ghalib, Raza Murad
Mehdi, Sayed Hasan
Hashim, Rokiah
Sulaiman, Othman
Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title_full Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title_fullStr Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title_full_unstemmed Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title_short Redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
title_sort redetermination of ethyl (3a-cis)-3a,8b-dihydr­oxy-2-methyl-4-oxo-3a,8b-dihydro-4h-indeno[1,2-b]furan-3-carboxyl­ate monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971414/
https://www.ncbi.nlm.nih.gov/pubmed/21578232
http://dx.doi.org/10.1107/S1600536809039403
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