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Information card for entry 4125464
Preview
| Coordinates | 4125464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H22 Br N O2 |
|---|---|
| Calculated formula | C17 H22 Br N O2 |
| Title of publication | Palladium-Catalyzed Hydrohalogenation of 1,6-Enynes: Hydrogen Halide Salts and Alkyl Halides as Convenient HX Surrogates. |
| Authors of publication | Petrone, David A.; Franzoni, Ivan; Ye, Juntao; Rodríguez, José F; Poblador-Bahamonde, Amalia I; Lautens, Mark |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3546 - 3557 |
| a | 6.4581 ± 0.001 Å |
| b | 20.914 ± 0.003 Å |
| c | 12.284 ± 0.002 Å |
| α | 90° |
| β | 95.867 ± 0.005° |
| γ | 90° |
| Cell volume | 1650.4 ± 0.4 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4125464.cif |
| 194837 | 2017-04-04 | cif/ Updating files of 4125463, 4125464, 4125465 Original log message: Adding full bibliography for 4125463--4125465.cif. |
4125464.cif |
| 192532 | 2017-03-01 | cif/ Adding structures of 4125464 via cif-deposit CGI script. |
4125464.cif |
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Users of the data should acknowledge the original authors of the
structural data.