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Information card for entry 7129893
Preview
| Coordinates | 7129893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H38 O4 |
|---|---|
| Calculated formula | C27 H38 O4 |
| SMILES | O1C(=O)[C@@]2(CC[C@]1(C2(C)C)C(=O)O[C@H](C#CC(C)(C)C)C12CC3CC(C1)CC(C2)C3)C |
| Title of publication | A stereoselective hydride transfer reaction with contributions from attractive dispersion force control. |
| Authors of publication | Braddock, D. Christopher; Limpaitoon, Natnicha; Oliwa, Krzysztof; O'Reilly, Daniel; Rzepa, Henry S.; White, Andrew J. P. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2022 |
| a | 10.1782 ± 0.0002 Å |
| b | 12.5203 ± 0.0003 Å |
| c | 19.0389 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2426.21 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274006 (current) | 2022-03-26 | cif/ Adding structures of 7129893 via cif-deposit CGI script. |
7129893.cif |
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