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Information card for entry 1549269
Preview
| Coordinates | 1549269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 Br N2 O3 |
|---|---|
| Calculated formula | C28 H33 Br N2 O3 |
| SMILES | Brc1ccc([C@@H](c2ncccc2)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.O1CCCC1 |
| Title of publication | Enantioselective direct Mannich-type reactions of 2-benzylpyridine N-oxides catalyzed by chiral bis(guanidino)iminophosphorane organosuperbase. |
| Authors of publication | Hu, Qiupeng; Kondoh, Azusa; Terada, Masahiro |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 4348 - 4351 |
| a | 5.4738 ± 0.0009 Å |
| b | 16.81 ± 0.003 Å |
| c | 14.183 ± 0.002 Å |
| α | 90° |
| β | 95.627 ± 0.007° |
| γ | 90° |
| Cell volume | 1298.8 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1549269.cif |
| 228821 | 2019-11-17 | cif/ Updating files of 1549269 Original log message: Adding full bibliography for 1549269.cif. |
1549269.cif |
| 207416 | 2018-04-20 | cif/ Adding structures of 1549269 via cif-deposit CGI script. |
1549269.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.