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Information card for entry 1555376
Preview
| Coordinates | 1555376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 Br O6 |
|---|---|
| Calculated formula | C24 H21 Br O6 |
| SMILES | Brc1ccc([C@@H]2C(C[C@@H]3[C@H]2C(=O)OC(=C3)c2ccccc2)(C(=O)OC)C(=O)OC)cc1 |
| Title of publication | Enantioselective Synthesis of Bicyclic δ-Lactones via N-Heterocyclic Carbene-Catalyzed Cascade Reaction. |
| Authors of publication | Liang, Zhi-Qin; Wang, Dong-Ling; Zhang, Han-Ming; Ye, Song |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 20 |
| Pages of publication | 5140 - 5143 |
| a | 6.625 ± 0.003 Å |
| b | 10.223 ± 0.004 Å |
| c | 31.029 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2101.5 ± 1.5 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1555376.cif |
| 238577 | 2019-11-24 | cif/ Adding structures of 1555376 via cif-deposit CGI script. |
1555376.cif |
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Users of the data should acknowledge the original authors of the
structural data.