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Information card for entry 1547105
Preview
| Coordinates | 1547105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 N2 O2 S |
|---|---|
| Calculated formula | C24 H26 N2 O2 S |
| SMILES | S(=O)(=O)(Nc1c([C@H](c2ccc(N(C)C)cc2)C=C)cccc1)c1ccc(cc1)C |
| Title of publication | Chiral Cyclic Ligand-Enabled Iridium-Catalyzed Asymmetric Arylation of Unactivated Racemic Allylic Alcohols with Anilines. |
| Authors of publication | Tian, Hua; Zhang, Pengxiang; Peng, Fei; Yang, Haijun; Fu, Hua |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3775 - 3778 |
| a | 9.3681 ± 0.0003 Å |
| b | 9.682 ± 0.0003 Å |
| c | 23.6969 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2149.35 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547105.cif |
| 200624 | 2017-09-12 | cif/ Adding structures of 1547105 via cif-deposit CGI script. |
1547105.cif |
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Users of the data should acknowledge the original authors of the
structural data.