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Information card for entry 1554583
Preview
| Coordinates | 1554583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H32 Br N O4 P2 |
|---|---|
| Calculated formula | C36 H32 Br N O4 P2 |
| SMILES | Brc1ccc(cc1)[C@@H]1N[C@@H]([C@H](P(=O)(c2ccccc2)c2ccccc2)[C@H]1P(=O)(c1ccccc1)c1ccccc1)C(=O)OC |
| Title of publication | Enantiodivergent synthesis of 1,2-bis(diphenylphosphino)ethanes via asymmetric [3 + 2]-cycloaddition |
| Authors of publication | Liu, Bing; Li, Wenbo; Wu, Hai-Hong; Zhang, Junliang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 694 |
| a | 28.168 ± 0.003 Å |
| b | 11.3424 ± 0.0013 Å |
| c | 10.2126 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3262.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
1554583.cif |
| 237376 | 2019-11-24 | cif/ Adding structures of 1554583 via cif-deposit CGI script. |
1554583.cif |
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Users of the data should acknowledge the original authors of the
structural data.