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Information card for entry 4126797
Preview
| Coordinates | 4126797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H32 N4 O4 |
|---|---|
| Calculated formula | C32 H32 N4 O4 |
| Title of publication | Palladium-Catalyzed Dearomative syn-1,4-Carboamination. |
| Authors of publication | Okumura, Mikiko; Shved, Alexander S.; Sarlah, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 9.7641 ± 0.0003 Å |
| b | 12.0253 ± 0.0004 Å |
| c | 13.432 ± 0.0004 Å |
| α | 108.779 ± 0.001° |
| β | 108.35 ± 0.001° |
| γ | 98.908 ± 0.001° |
| Cell volume | 1358.44 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| 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. |
4126797.cif |
| 204001 | 2017-12-06 | cif/ Adding structures of 4126797 via cif-deposit CGI script. |
4126797.cif |
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Users of the data should acknowledge the original authors of the
structural data.