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Information card for entry 4517522
Preview
| Coordinates | 4517522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H45 F3 N2 O5 P Rh S |
|---|---|
| Calculated formula | C39 H45 F3 N2 O5 P Rh S |
| Title of publication | Rh(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Allylic Substitutions |
| Authors of publication | Xu, Wen-Bin; Ghorai, Samir; Huang, Wenyu; Li, Changkun |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 4491 - 4496 |
| a | 10.0207 ± 0.0015 Å |
| b | 19.056 ± 0.003 Å |
| c | 10.3059 ± 0.001 Å |
| α | 90° |
| β | 105.173 ± 0.011° |
| γ | 90° |
| Cell volume | 1899.4 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517522.cif |
| 257048 | 2020-10-04 | cif/ Updating files of 4517522, 4517523 Original log message: Adding full bibliography for 4517522--4517523.cif. |
4517522.cif |
| 249788 | 2020-03-28 | cif/ Adding structures of 4517522 via cif-deposit CGI script. |
4517522.cif |
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Users of the data should acknowledge the original authors of the
structural data.