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Information card for entry 1554873
Preview
| Coordinates | 1554873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 O2 |
|---|---|
| Calculated formula | C20 H16 O2 |
| SMILES | O1C(=O)[C@H]([C@@H](C1)c1ccccc1)c1cc2ccccc2cc1 |
| Title of publication | Diastereoselective synthesis of γ-lactones through reaction of enediolates with α,β-unsaturated sulfoxonium salts. |
| Authors of publication | Peraino, Nicholas J.; Wheeler, Kraig A.; Kerrigan, Nessan J. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 7 |
| Pages of publication | 1735 - 1737 |
| a | 5.9724 ± 0.0004 Å |
| b | 14.8969 ± 0.001 Å |
| c | 16.4863 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1466.79 ± 0.17 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554873.cif |
| 238169 | 2019-11-24 | cif/ Adding structures of 1554873 via cif-deposit CGI script. |
1554873.cif |
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Users of the data should acknowledge the original authors of the
structural data.