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Information card for entry 4106356
Preview
Coordinates | 4106356.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H26 Br I O6 |
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Calculated formula | C29 H26 Br I O6 |
SMILES | IC1=C([C@@H](OC(=O)c2ccc(Br)cc2)[C@@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1)C(=O)OC |
Title of publication | Total Synthesis and Absolute Stereochemical Assignment of Kibdelone C |
Authors of publication | David L. Sloman; Jeffrey W. Bacon; John A. Porco |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 9952 - 9955 |
a | 10.8945 ± 0.0006 Å |
b | 9.8099 ± 0.0005 Å |
c | 13.8138 ± 0.0009 Å |
α | 90° |
β | 110.216 ± 0.003° |
γ | 90° |
Cell volume | 1385.39 ± 0.14 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0397 |
Residual factor for significantly intense reflections | 0.0309 |
Weighted residual factors for significantly intense reflections | 0.0713 |
Weighted residual factors for all reflections included in the refinement | 0.0752 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/4106356.html
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Users of the data should acknowledge the original authors of the
structural data.