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Information card for entry 4126803
Preview
| Coordinates | 4126803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N3 O4 |
|---|---|
| Calculated formula | C18 H19 N3 O4 |
| SMILES | O=C1N(NC(=O)N1C)[C@H]1C=C[C@H](C=C1)CC(=O)c1ccc(OC)cc1 |
| 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 | 22.004 ± 0.0009 Å |
| b | 9.7666 ± 0.0004 Å |
| c | 17.3783 ± 0.0007 Å |
| α | 90° |
| β | 116.729 ± 0.001° |
| γ | 90° |
| Cell volume | 3335.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| 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. |
4126803.cif |
| 204008 | 2017-12-06 | cif/ Adding structures of 4126803 via cif-deposit CGI script. |
4126803.cif |
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Users of the data should acknowledge the original authors of the
structural data.