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Information card for entry 1554513
Preview
| Coordinates | 1554513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 Br O3 |
|---|---|
| Calculated formula | C21 H19 Br O3 |
| SMILES | Brc1ccc([C@@H]([C@@]2(OC(=CC2=O)c2ccccc2)C)CC(=O)C)cc1 |
| Title of publication | Asymmetric synthesis of highly functionalized furanones via direct Michael reactions mediated by a bulky primary amine |
| Authors of publication | Huang, Huicai; Lu, Xue; Mao, Yukang; Ye, Jinxing |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1080 |
| a | 10.687 ± 0.008 Å |
| b | 12.035 ± 0.009 Å |
| c | 14.902 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1917 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
1554513.cif |
| 237301 | 2019-11-24 | cif/ Adding structures of 1554513 via cif-deposit CGI script. |
1554513.cif |
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Users of the data should acknowledge the original authors of the
structural data.