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Information card for entry 4517477
Preview
| Coordinates | 4517477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 Br O |
|---|---|
| Calculated formula | C20 H21 Br O |
| SMILES | BrC(=C(\c1ccc(cc1)C(=O)C)CCCC)\c1ccccc1 |
| 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 | 9.0497 ± 0.0003 Å |
| b | 11.0964 ± 0.0005 Å |
| c | 17.4034 ± 0.0005 Å |
| α | 80.749 ± 0.003° |
| β | 86.494 ± 0.002° |
| γ | 89.645 ± 0.003° |
| Cell volume | 1721.66 ± 0.11 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.2355 |
| Weighted residual factors for all reflections included in the refinement | 0.2403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4517477.cif |
| 256994 | 2020-10-04 | cif/ Updating files of 4517476, 4517477 Original log message: Adding full bibliography for 4517476--4517477.cif. |
4517477.cif |
| 250039 | 2020-04-04 | cif/ Updating files of 4517476, 4517477 Original log message: Adding full bibliography for 4517476--4517477.cif. |
4517477.cif |
| 249198 | 2020-03-10 | cif/ Adding structures of 4517477 via cif-deposit CGI script. |
4517477.cif |
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Users of the data should acknowledge the original authors of the
structural data.