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Information card for entry 1518698
Preview
| Coordinates | 1518698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 O3 |
|---|---|
| Calculated formula | C22 H26 O3 |
| SMILES | O=C(C)C[C@@H]([C@@H](C(=O)[C@@H](OCc1ccccc1)C)C)c1ccccc1 |
| Title of publication | Substrate-Controlled Michael Additions of Chiral Ketones to Enones. |
| Authors of publication | Fàbregas, Mireia; Gómez-Palomino, Alejandro; Pellicena, Miquel; Reina, Daniel F.; Romea, Pedro; Urpí, Fèlix; Font-Bardia, Mercè |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 6220 |
| a | 5.7161 ± 0.0003 Å |
| b | 13.5777 ± 0.0006 Å |
| c | 24.259 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1882.78 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518698.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518698.cif |
| 131308 | 2015-02-07 | cif/ Adding structures of 1518698 via cif-deposit CGI script. |
1518698.cif |
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Users of the data should acknowledge the original authors of the
structural data.