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Information card for entry 4129330
Preview
| Coordinates | 4129330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N O4 |
|---|---|
| Calculated formula | C20 H19 N O4 |
| SMILES | O=C1N(C(=O)c2c1cccc2)C(c1ccc(c(c1)C)C)CC(=O)OC |
| Title of publication | Palladium-catalyzed intermolecular aminocarbonylation of alkenes: efficient access of β-amino acid derivatives. |
| Authors of publication | Cheng, Jiashun; Qi, Xiaoxu; Li, Ming; Chen, Pinhong; Liu, Guosheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 7 |
| Pages of publication | 2480 - 2483 |
| a | 8.7248 ± 0.0007 Å |
| b | 19.3165 ± 0.0015 Å |
| c | 10.0086 ± 0.0008 Å |
| α | 90° |
| β | 93.949 ± 0.002° |
| γ | 90° |
| Cell volume | 1682.8 ± 0.2 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4129330.cif |
| 240065 | 2019-11-25 | cif/ Adding structures of 4129330 via cif-deposit CGI script. |
4129330.cif |
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Users of the data should acknowledge the original authors of the
structural data.