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Redetermination and absolute configuration of berkeleydione

The crystal structure of the title compound, berkeleydione [systematic name; (5aS,7R,9S,11R,11aS)-methyl 9-hy­droxy-1,1,5,7,9,11a-hexa­methyl-14-methyl­idene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodeca­hydro-7,11-methano­cycloocta­[4,5]cyclo­hepta­[1,2-c]pyran-11-carboxyl­ate], C(26)H(32)O(7)...

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Detalles Bibliográficos
Autores principales: Stierle, Andrea, Stierle, Donald, Decato, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438833/
https://www.ncbi.nlm.nih.gov/pubmed/26029438
http://dx.doi.org/10.1107/S2056989015003965
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author Stierle, Andrea
Stierle, Donald
Decato, Daniel
author_facet Stierle, Andrea
Stierle, Donald
Decato, Daniel
author_sort Stierle, Andrea
collection PubMed
description The crystal structure of the title compound, berkeleydione [systematic name; (5aS,7R,9S,11R,11aS)-methyl 9-hy­droxy-1,1,5,7,9,11a-hexa­methyl-14-methyl­idene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodeca­hydro-7,11-methano­cycloocta­[4,5]cyclo­hepta­[1,2-c]pyran-11-carboxyl­ate], C(26)H(32)O(7), has been reported previously [Stierle et al. (2004 ▸). Org. Lett. 6, 1049–1052]. However, the absolute configuration could not be determined from the data collected with Mo Kα radiation and has now been determined by refinement of the Flack parameter with data collected using Cu Kα radiation. It is in agreement with the previous circular dichroism assignment, and the crystal packing is similar to that described previously.
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spelling pubmed-44388332015-05-30 Redetermination and absolute configuration of berkeleydione Stierle, Andrea Stierle, Donald Decato, Daniel Acta Crystallogr E Crystallogr Commun Data Reports The crystal structure of the title compound, berkeleydione [systematic name; (5aS,7R,9S,11R,11aS)-methyl 9-hy­droxy-1,1,5,7,9,11a-hexa­methyl-14-methyl­idene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodeca­hydro-7,11-methano­cycloocta­[4,5]cyclo­hepta­[1,2-c]pyran-11-carboxyl­ate], C(26)H(32)O(7), has been reported previously [Stierle et al. (2004 ▸). Org. Lett. 6, 1049–1052]. However, the absolute configuration could not be determined from the data collected with Mo Kα radiation and has now been determined by refinement of the Flack parameter with data collected using Cu Kα radiation. It is in agreement with the previous circular dichroism assignment, and the crystal packing is similar to that described previously. International Union of Crystallography 2015-03-21 /pmc/articles/PMC4438833/ /pubmed/26029438 http://dx.doi.org/10.1107/S2056989015003965 Text en © Stierle et al. 2015 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 Data Reports
Stierle, Andrea
Stierle, Donald
Decato, Daniel
Redetermination and absolute configuration of berkeleydione
title Redetermination and absolute configuration of berkeleydione
title_full Redetermination and absolute configuration of berkeleydione
title_fullStr Redetermination and absolute configuration of berkeleydione
title_full_unstemmed Redetermination and absolute configuration of berkeleydione
title_short Redetermination and absolute configuration of berkeleydione
title_sort redetermination and absolute configuration of berkeleydione
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438833/
https://www.ncbi.nlm.nih.gov/pubmed/26029438
http://dx.doi.org/10.1107/S2056989015003965
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