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Information card for entry 4037496
Preview
| Coordinates | 4037496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H30 N4 O4 S |
|---|---|
| Calculated formula | C26 H30 N4 O4 S |
| SMILES | s1cc([C@H]([C@]2(NC(=O)OC(C)(C)C)C(=O)N(C)c3c2cccc3)C(=O)c2nccn2C(C)C)cc1 |
| Title of publication | Asymmetric Construction of 3,3-Disubstituted Oxindoles Bearing Vicinal Quaternary-Tertiary Carbon Stereocenters Catalyzed by a Chiral-at-Rhodium Complex. |
| Authors of publication | Lin, Huihua; Zhou, Zijun; Cai, Jun; Han, Bowen; Gong, Lei; Meggers, Eric |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 12 |
| Pages of publication | 6457 - 6467 |
| a | 10.2517 ± 0.0003 Å |
| b | 14.6838 ± 0.0004 Å |
| c | 17.6105 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2650.98 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037496.cif |
| 236251 | 2019-11-24 | cif/ Adding structures of 4037496 via cif-deposit CGI script. |
4037496.cif |
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Users of the data should acknowledge the original authors of the
structural data.