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Information card for entry 1507850
Preview
| Coordinates | 1507850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H32 O4 |
|---|---|
| Calculated formula | C26 H32 O4 |
| SMILES | c1cc2ccccc2c2c1O[C@]1(CCC[C@@]21C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)O |
| Title of publication | Ligand-controlled iron-catalyzed coupling of α-substituted β-ketoesters with phenols. |
| Authors of publication | Parnes, Regev; Kshirsagar, Umesh A.; Werbeloff, Aviya; Regev, Clil; Pappo, Doron |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3324 - 3327 |
| a | 9.706 ± 0.003 Å |
| b | 10.487 ± 0.004 Å |
| c | 21.638 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2202.5 ± 1.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1052 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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