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Information card for entry 4517476
Preview
| Coordinates | 4517476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H33 Br O |
|---|---|
| Calculated formula | C23 H33 Br O |
| SMILES | Br/C1=C(\c2ccc(cc2)C(=O)C)CCCCCCCCCCCCC1 |
| Title of publication | Nickel-Catalyzed Intermolecular Carbobromination of Alkynes |
| Authors of publication | Takahashi, Toshifumi; Kurahashi, Takuya; Matsubara, Seijiro |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 3773 - 3777 |
| a | 15.7036 ± 0.0016 Å |
| b | 13.5822 ± 0.0014 Å |
| c | 9.9735 ± 0.001 Å |
| α | 90° |
| β | 97.264 ± 0.007° |
| γ | 90° |
| Cell volume | 2110.2 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517476.cif |
| 256994 | 2020-10-04 | cif/ Updating files of 4517476, 4517477 Original log message: Adding full bibliography for 4517476--4517477.cif. |
4517476.cif |
| 250039 | 2020-04-04 | cif/ Updating files of 4517476, 4517477 Original log message: Adding full bibliography for 4517476--4517477.cif. |
4517476.cif |
| 249197 | 2020-03-10 | cif/ Adding structures of 4517476 via cif-deposit CGI script. |
4517476.cif |
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Users of the data should acknowledge the original authors of the
structural data.