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Information card for entry 4035398
Preview
| Coordinates | 4035398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 O4 |
|---|---|
| Calculated formula | C24 H18 O4 |
| SMILES | O1c2c([C@H]([C@@H]1C(=O)c1ccccc1)/C=C/c1ccccc1)cc1OCOc1c2.O1c2c([C@@H]([C@H]1C(=O)c1ccccc1)/C=C/c1ccccc1)cc1OCOc1c2 |
| Title of publication | Direct Sulfide-Catalyzed Diastereoselective [4+1] Annulations of ortho-Quinone Methides and Bromides. |
| Authors of publication | Liu, Yan-Qing; Li, Qing-Zhu; Zhu, Hong-Ping; Feng, Xin; Peng, Cheng; Huang, Wei; Li, Jun-Long; Han, Bo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 20 |
| Pages of publication | 12753 - 12762 |
| a | 8.7861 ± 0.0003 Å |
| b | 19.9084 ± 0.0006 Å |
| c | 21.7332 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3801.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 0.2 K |
| Ambient diffraction temperature | 293 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035398.cif |
| 226855 | 2019-11-11 | cif/ Adding structures of 4035398 via cif-deposit CGI script. |
4035398.cif |
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Users of the data should acknowledge the original authors of the
structural data.