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Information card for entry 4129331
Preview
| Coordinates | 4129331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 N O4 |
|---|---|
| Calculated formula | C15 H19 N O4 |
| SMILES | N1(C(=O)OCC1)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 | 13.55 ± 0.013 Å |
| b | 9.029 ± 0.009 Å |
| c | 12.105 ± 0.012 Å |
| α | 90° |
| β | 98.554 ± 0.017° |
| γ | 90° |
| Cell volume | 1464 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.1781 |
| Weighted residual factors for all reflections included in the refinement | 0.1933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4129331.cif |
| 240066 | 2019-11-25 | cif/ Adding structures of 4129331 via cif-deposit CGI script. |
4129331.cif |
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Users of the data should acknowledge the original authors of the
structural data.