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Information card for entry 1520456
Preview
| Coordinates | 1520456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 Br F3 N O2 |
|---|---|
| Calculated formula | C21 H17 Br F3 N O2 |
| SMILES | Brc1ccc([C@@H]([C@]23c4ccccc4N([C@H]2OCC3)C(=O)C(F)(F)F)C=C)cc1 |
| Title of publication | Ligand-enabled Ir-catalyzed intermolecular diastereoselective and enantioselective allylic alkylation of 3-substituted indoles |
| Authors of publication | Zhang, Xiao; Liu, Wen-Bo; Tu, Hang-Fei; You, Shu-Li |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4525 |
| a | 9.1964 ± 0.001 Å |
| b | 13.4028 ± 0.0016 Å |
| c | 15.611 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1924.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0963 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520456.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520456.cif |
| 153090 | 2015-08-08 | cif/ Updating files of 1520456 Original log message: Adding full bibliography for 1520456.cif. |
1520456.cif |
| 138958 | 2015-06-09 | cif/ Adding structures of 1520456 via cif-deposit CGI script. |
1520456.cif |
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Users of the data should acknowledge the original authors of the
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