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Information card for entry 4031988
Preview
| Coordinates | 4031988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 F N O6 |
|---|---|
| Calculated formula | C21 H26 F N O6 |
| SMILES | Fc1ccc2N([C@@H]([C@@](O)(c2c1)C(=O)OC(C)C)C(=C)C(=O)OC(C)(C)C)C(=O)C.Fc1ccc2N([C@H]([C@](O)(c2c1)C(=O)OC(C)C)C(=C)C(=O)OC(C)(C)C)C(=O)C |
| Title of publication | Phosphine-Catalyzed (4 + 1) Annulation of o-Hydroxyphenyl and o-Aminophenyl Ketones with Allylic Carbonates: Syntheses and Transformations of 3-Hydroxy-2,3-Disubstituted Dihydrobenzofurans and Indolines. |
| Authors of publication | Qin, Zifeng; Liu, Wei; Wang, Danyang; He, Zhengjie |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 11 |
| Pages of publication | 4690 - 4700 |
| a | 10.881 ± 0.002 Å |
| b | 19.835 ± 0.004 Å |
| c | 11.526 ± 0.005 Å |
| α | 90° |
| β | 118.23 ± 0.02° |
| γ | 90° |
| Cell volume | 2191.7 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4031988.cif |
| 183590 | 2016-06-17 | cif/ Updating files of 4031987, 4031988 Original log message: Adding full bibliography for 4031987--4031988.cif. |
4031988.cif |
| 182936 | 2016-05-14 | cif/ Adding structures of 4031988 via cif-deposit CGI script. |
4031988.cif |
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