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Information card for entry 4130246
Preview
| Coordinates | 4130246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O6 |
|---|---|
| Calculated formula | C21 H20 N2 O6 |
| SMILES | O(C[C@]1(CC=C[C@@H](C1)C)c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Rhodium-Catalyzed Enantioselective Cycloisomerization to Cyclohexenes Bearing Quaternary Carbon Centers. |
| Authors of publication | Park, Jung-Woo; Chen, Zhiwei; Dong, Vy M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 10 |
| Pages of publication | 3310 - 3313 |
| a | 5.8695 ± 0.0003 Å |
| b | 9.7673 ± 0.0005 Å |
| c | 33.518 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1921.56 ± 0.17 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4130246.cif |
| 240748 | 2019-11-25 | cif/ Adding structures of 4130246 via cif-deposit CGI script. |
4130246.cif |
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Users of the data should acknowledge the original authors of the
structural data.