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Information card for entry 1546560
Preview
| Coordinates | 1546560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H26 O7 |
|---|---|
| Calculated formula | C29 H26 O7 |
| SMILES | O1COc2cc3[C@@H](CC(=C(\Cc4ccc(cc4)C(=O)OC)C(=O)C)\Oc3cc12)c1ccc(OC)cc1 |
| Title of publication | Phosphine-Catalyzed Enantioselective [4 + 2] Annulation of o-Quinone Methides with Allene Ketones |
| Authors of publication | Wang, Zhen; Wang, Tianli; Yao, Weijun; Lu, Yixin |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 11.2281 ± 0.0005 Å |
| b | 9.6521 ± 0.0005 Å |
| c | 24.3706 ± 0.0011 Å |
| α | 90° |
| β | 101.793 ± 0.002° |
| γ | 90° |
| Cell volume | 2585.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198865 (current) | 2017-07-21 | cif/ Adding structures of 1546560 via cif-deposit CGI script. |
1546560.cif |
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