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Information card for entry 4106027
Preview
Coordinates | 4106027.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | frojh02 |
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Formula | C21 H28 O7 |
Calculated formula | C21 H28 O7 |
SMILES | O=C1[C@H]([C@@H]([C@]2(CCCC[C@@]12O)C)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1[C@@H]([C@H]([C@@]2(CCCC[C@]12O)C)c1c(OC)cc(OC)cc1OC)C(=O)OC |
Title of publication | Understanding the Fate of the Oxyallyl Cation following Nazarov Electrocyclization: Sequential Wagner-Meerwein Migrations and the Synthesis of Spirocyclic Cyclopentenones |
Authors of publication | Jie Huang; David Leboeuf; Alison J. Frontier |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 6307 - 6317 |
a | 8.2094 ± 0.001 Å |
b | 28.466 ± 0.003 Å |
c | 8.8206 ± 0.001 Å |
α | 90° |
β | 109.406 ± 0.002° |
γ | 90° |
Cell volume | 1944.2 ± 0.4 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0616 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.1227 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106027.html
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Users of the data should acknowledge the original authors of the
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