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Information card for entry 4515707
Preview
| Coordinates | 4515707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N O5 |
|---|---|
| Calculated formula | C17 H15 N O5 |
| SMILES | O1[C@]2(C=CC(=O)C[C@H]2C(=CC1)C(=O)c1ccc(N(=O)=O)cc1)C |
| Title of publication | Enantioselective Construction of Bicyclic Pyran and Hydrindane Scaffolds via Intramolecular Rauhut–Currier Reactions Catalyzed by Thiourea-Phosphines |
| Authors of publication | Li, Kaizhi; Jin, Zhichao; Chan, Wai-Lun; Lu, Yixin |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 8810 |
| a | 21.4471 ± 0.001 Å |
| b | 6.4084 ± 0.0003 Å |
| c | 12.069 ± 0.0005 Å |
| α | 90° |
| β | 113.464 ± 0.002° |
| γ | 90° |
| Cell volume | 1521.62 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515707.cif |
| 225839 | 2019-11-10 | cif/ Adding structures of 4515707 via cif-deposit CGI script. |
4515707.cif |
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Users of the data should acknowledge the original authors of the
structural data.