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Information card for entry 1551082
Preview
| Coordinates | 1551082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 O2 |
|---|---|
| Calculated formula | C13 H16 O2 |
| SMILES | O[C@H]1[C@@](Cc2ccccc2)(C(=O)CC1)C |
| Title of publication | Desymmetrization of cyclic 1,3-diketones via Ir-catalyzed hydrogenation: an efficient approach to cyclic hydroxy ketones with a chiral quaternary carbon |
| Authors of publication | Gong, Quan; Wen, Jialin; Zhang, Xumu |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 6.2989 ± 0.0003 Å |
| b | 10.0377 ± 0.0005 Å |
| c | 17.5539 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1109.87 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.01 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 | 0.0269 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215365 (current) | 2019-05-22 | cif/ Adding structures of 1551082, 1551083, 1551084 via cif-deposit CGI script. |
1551082.cif |
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