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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...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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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. |
format | Text |
id | pubmed-2971414 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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