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Information card for entry 4126799
Preview
| Coordinates | 4126799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H25 N3 O3 |
|---|---|
| Calculated formula | C21 H25 N3 O3 |
| SMILES | O=C1NN([C@H]2c3ccccc3[C@H](C=C2)CC(=O)C2CCCCC2)C(=O)N1C |
| 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 | 11.9039 ± 0.0003 Å |
| b | 6.01 ± 0.0001 Å |
| c | 14.3731 ± 0.0003 Å |
| α | 90° |
| β | 112.428 ± 0.0008° |
| γ | 90° |
| Cell volume | 950.5 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4126799.cif |
| 204003 | 2017-12-06 | cif/ Adding structures of 4126799 via cif-deposit CGI script. |
4126799.cif |
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Users of the data should acknowledge the original authors of the
structural data.