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Information card for entry 1547573
Preview
| Coordinates | 1547573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 Br |
|---|---|
| Calculated formula | C17 H23 Br |
| SMILES | Br[C@H]1CC[C@@]2(c3ccccc3CC[C@H]2C1(C)C)C.Br[C@@H]1CC[C@]2(c3ccccc3CC[C@@H]2C1(C)C)C |
| Title of publication | Chemodivergent, Tunable, and Selective Iodine(III)-Mediated Bromo-Functionalizations of Polyprenoids. |
| Authors of publication | Grayfer, Tatyana D.; Retailleau, Pascal; Dodd, Robert H.; Dubois, Joëlle; Cariou, Kevin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4766 - 4769 |
| a | 7.4409 ± 0.0005 Å |
| b | 10.1018 ± 0.0012 Å |
| c | 11.3589 ± 0.0009 Å |
| α | 68.534 ± 0.009° |
| β | 75.635 ± 0.007° |
| γ | 69.502 ± 0.009° |
| Cell volume | 737.19 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547573.cif |
| 201724 | 2017-10-05 | cif/ Adding structures of 1547573 via cif-deposit CGI script. |
1547573.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.