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Information card for entry 1519440
Preview
| Coordinates | 1519440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H27 Br O4 |
|---|---|
| Calculated formula | C28 H27 Br O4 |
| SMILES | Brc1cc2C(=O)[C@]([C@H]3c4cc(oc4CCC3)c3ccccc3)(Cc2cc1)C(=O)OC(C)(C)C |
| Title of publication | Diastereodivergent organocatalysis for the asymmetric synthesis of chiral annulated furans |
| Authors of publication | Verrier, Charlie; Melchiorre, Paolo |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 4242 |
| a | 8.7857 ± 0.0006 Å |
| b | 16.2342 ± 0.0007 Å |
| c | 17.0357 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2429.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1519440.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519440.cif |
| 143358 | 2015-07-10 | cif/ Updating files of 1519440, 1519441 Original log message: Adding full bibliography for 1519440--1519441.cif. |
1519440.cif |
| 135807 | 2015-05-09 | cif/ Adding structures of 1519440, 1519441 via cif-deposit CGI script. |
1519440.cif |
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Users of the data should acknowledge the original authors of the
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