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Information card for entry 4133659
Preview
| Coordinates | 4133659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N4 O3 |
|---|---|
| Calculated formula | C13 H18 N4 O3 |
| SMILES | O=C1N(NC(=O)N1C)[C@H]1C=C[C@@H](N2CCOCC2)C=C1 |
| Title of publication | Palladium-Catalyzed Dearomative syn-1,4-Diamination. |
| Authors of publication | Wertjes, William C.; Okumura, Mikiko; Sarlah, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 1 |
| Pages of publication | 163 - 167 |
| a | 22.4136 ± 0.001 Å |
| b | 6.0223 ± 0.0003 Å |
| c | 19.9058 ± 0.0008 Å |
| α | 90° |
| β | 94.244 ± 0.002° |
| γ | 90° |
| Cell volume | 2679.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.95 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133659.cif |
| 243396 | 2019-11-26 | cif/ Adding structures of 4133659 via cif-deposit CGI script. |
4133659.cif |
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Users of the data should acknowledge the original authors of the
structural data.