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Information card for entry 4121990
Preview
| Coordinates | 4121990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 Br O2 |
|---|---|
| Calculated formula | C15 H19 Br O2 |
| SMILES | C1(C)(C)O[C@H]([C@](CO1)(C=C)C)c1ccc(cc1)Br |
| Title of publication | Redox-Triggered C-C Coupling of Alcohols and Vinyl Epoxides: Diastereo- and Enantioselective Formation of All-Carbon Quaternary Centers via tert-(Hydroxy)-Prenylation. |
| Authors of publication | Feng, Jiajie; Garza, Victoria J.; Krische, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 25 |
| Pages of publication | 8911 - 8914 |
| a | 7.051 ± 0.003 Å |
| b | 12.646 ± 0.005 Å |
| c | 16.338 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1456.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0209 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121990.cif |
| 179021 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121990.cif |
| 119137 | 2014-07-05 | cif/ Updating files of 4121990 Original log message: Adding full bibliography for 4121990.cif. |
4121990.cif |
| 116384 | 2014-06-11 | cif/ Adding structures of 4121990 via cif-deposit CGI script. |
4121990.cif |
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