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Information card for entry 1545029
Preview
| Coordinates | 1545029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 N O5.5 P |
|---|---|
| Calculated formula | C20 H24 N O5.5 P |
| SMILES | P(=O)(OCC)(OCC)[C@]1(NC(=O)c2c1cccc2)c1ccc(OC)cc1.O(C(=O)C)CC |
| Title of publication | Enantioselective Hydrophosphonylation of in Situ Generated N-Acyl Ketimines Catalyzed by BINOL-Derived Phosphoric Acid. |
| Authors of publication | Suneja, Arun; Unhale, Rajshekhar A.; Singh, Vinod K. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 476 - 479 |
| a | 8.8456 ± 0.0007 Å |
| b | 13.4959 ± 0.0012 Å |
| c | 17.587 ± 0.0017 Å |
| α | 92.181 ± 0.004° |
| β | 98.685 ± 0.004° |
| γ | 106.652 ± 0.003° |
| Cell volume | 1981.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 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. |
1545029.cif |
| 191385 | 2017-02-04 | cif/ Updating files of 1545029 Original log message: Adding full bibliography for 1545029.cif. |
1545029.cif |
| 190451 | 2017-01-13 | cif/ Adding structures of 1545029 via cif-deposit CGI script. |
1545029.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.