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Information card for entry 4132124
Preview
| Coordinates | 4132124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | lwh-4-1178 |
|---|---|
| Formula | C19 H17 N3 O2 |
| Calculated formula | C19 H17 N3 O2 |
| SMILES | O=C1NN([C@@H]2[C@H](C=Cc3ccccc23)c2ccccc2)C(=O)N1C |
| Title of publication | Nickel-Catalyzed Dearomative trans-1,2-Carboamination. |
| Authors of publication | Hernandez, Lucas W.; Klöckner, Ulrich; Pospech, Jola; Hauss, Lilian; Sarlah, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 13 |
| Pages of publication | 4503 - 4507 |
| a | 5.9911 ± 0.0004 Å |
| b | 14.3103 ± 0.0011 Å |
| c | 18.8938 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1619.8 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1469 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 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. |
4132124.cif |
| 242170 | 2019-11-26 | cif/ Adding structures of 4132124 via cif-deposit CGI script. |
4132124.cif |
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Users of the data should acknowledge the original authors of the
structural data.