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Information card for entry 4515708
Preview
| Coordinates | 4515708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 Br O3 |
|---|---|
| Calculated formula | C19 H17 Br O3 |
| SMILES | Brc1ccc(/C=C/C(=O)C2=CC[C@]3(OC)C=CC(=O)C[C@H]23)cc1 |
| 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 | 8.8312 ± 0.0004 Å |
| b | 11.2095 ± 0.0006 Å |
| c | 16.7904 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1662.14 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.02 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225840 (current) | 2019-11-10 | cif/ Adding structures of 4515708 via cif-deposit CGI script. |
4515708.cif |
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Users of the data should acknowledge the original authors of the
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