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Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate
The title hydrate, C(17)H(28)O(2)·H(2)O, was synthesized in order to determine the relative configuration of the tetracyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entire cis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555390/ https://www.ncbi.nlm.nih.gov/pubmed/26396907 http://dx.doi.org/10.1107/S2056989015015698 |
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author | Schäfer, Andreas Golz, Christopher Preut, Hans Strohmann, Carsten Hiersemann, Martin |
author_facet | Schäfer, Andreas Golz, Christopher Preut, Hans Strohmann, Carsten Hiersemann, Martin |
author_sort | Schäfer, Andreas |
collection | PubMed |
description | The title hydrate, C(17)H(28)O(2)·H(2)O, was synthesized in order to determine the relative configuration of the tetracyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entire cis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa bridge of the epoxycycloheptane moiety is oriented towards the concave face of the boat-shaped molecule, whereas the angular methyl groups are directed towards the convex face. The asymmetric unit of the crystal contains two nearly identical formula units, which are related via a pseudo-centre of symmetry. The structure could be solved in the space groups I-4 and I4(1)/a. The refinement in the acentric space group, however, gave significantly better results and these are used in this paper. O—H⋯O hydrogen bonds are observed between the organic molecules, between the organic molecules and the water molecules, and between the water molecules, forming a chain along the c-axis direction. |
format | Online Article Text |
id | pubmed-4555390 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45553902015-09-22 Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate Schäfer, Andreas Golz, Christopher Preut, Hans Strohmann, Carsten Hiersemann, Martin Acta Crystallogr E Crystallogr Commun Data Reports The title hydrate, C(17)H(28)O(2)·H(2)O, was synthesized in order to determine the relative configuration of the tetracyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entire cis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa bridge of the epoxycycloheptane moiety is oriented towards the concave face of the boat-shaped molecule, whereas the angular methyl groups are directed towards the convex face. The asymmetric unit of the crystal contains two nearly identical formula units, which are related via a pseudo-centre of symmetry. The structure could be solved in the space groups I-4 and I4(1)/a. The refinement in the acentric space group, however, gave significantly better results and these are used in this paper. O—H⋯O hydrogen bonds are observed between the organic molecules, between the organic molecules and the water molecules, and between the water molecules, forming a chain along the c-axis direction. International Union of Crystallography 2015-08-29 /pmc/articles/PMC4555390/ /pubmed/26396907 http://dx.doi.org/10.1107/S2056989015015698 Text en © Schäfer 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 Schäfer, Andreas Golz, Christopher Preut, Hans Strohmann, Carsten Hiersemann, Martin Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title | Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title_full | Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title_fullStr | Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title_full_unstemmed | Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title_short | Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
title_sort | crystal structure of rac-(3ar,4s,5ar,6s,9r,10as,10br)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555390/ https://www.ncbi.nlm.nih.gov/pubmed/26396907 http://dx.doi.org/10.1107/S2056989015015698 |
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