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Information card for entry 1554867
Preview
| Coordinates | 1554867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 Br N O4 S |
|---|---|
| Calculated formula | C23 H26 Br N O4 S |
| SMILES | Brc1ccc(/C(=C\2CN(S(=O)(=O)c3ccc(cc3)C)CC[C@@H]2CC(=O)OC)C)cc1 |
| Title of publication | Chiral pyrrolidines and piperidines from enantioselective rhodium-catalyzed cascade arylative cyclization. |
| Authors of publication | Serpier, Fabien; Flamme, Benjamin; Brayer, Jean-Louis; Folléas, Benoît; Darses, Sylvain |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 7 |
| Pages of publication | 1720 - 1723 |
| a | 9.8067 ± 0.0014 Å |
| b | 9.9678 ± 0.0014 Å |
| c | 11.8916 ± 0.0017 Å |
| α | 90° |
| β | 104.237 ± 0.007° |
| γ | 90° |
| Cell volume | 1126.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554867.cif |
| 238163 | 2019-11-24 | cif/ Adding structures of 1554867 via cif-deposit CGI script. |
1554867.cif |
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Users of the data should acknowledge the original authors of the
structural data.