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Information card for entry 4129548
Preview
| Coordinates | 4129548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 Br O2 |
|---|---|
| Calculated formula | C11 H15 Br O2 |
| SMILES | c1(ccc(cc1)[C@H]([C@H](CCO)C)O)Br |
| Title of publication | Ruthenium Catalyzed Diastereo- and Enantioselective Coupling of Propargyl Ethers with Alcohols: Siloxy-Crotylation via Hydride Shift Enabled Conversion of Alkynes to π-Allyls. |
| Authors of publication | Liang, Tao; Zhang, Wandi; Chen, Te-Yu; Nguyen, Khoa D.; Krische, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 13066 - 13071 |
| a | 5.7323 ± 0.0012 Å |
| b | 7.92 ± 0.002 Å |
| c | 12.149 ± 0.002 Å |
| α | 90° |
| β | 98.524 ± 0.006° |
| γ | 90° |
| Cell volume | 545.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
4129548.cif |
| 240246 | 2019-11-25 | cif/ Adding structures of 4129548 via cif-deposit CGI script. |
4129548.cif |
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Users of the data should acknowledge the original authors of the
structural data.