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Information card for entry 7117763
Preview
| Coordinates | 7117763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 Br2 O4 S |
|---|---|
| Calculated formula | C21 H20 Br2 O4 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)Oc1c(cc(cc1C(=O)[C@H]1C[C@@H]2CC[C@H]1C2)Br)Br |
| Title of publication | Stereoselective hydroacylation of bicyclic alkenes with 2-hydroxybenzaldehydes catalyzed by hydroxoiridium/diene complexes. |
| Authors of publication | Nagamoto, Midori; Nishimura, Takahiro |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 72 |
| Pages of publication | 13791 - 13794 |
| a | 10.927 ± 0.003 Å |
| b | 19.507 ± 0.004 Å |
| c | 19.81 ± 0.006 Å |
| α | 90° |
| β | 105.742 ± 0.008° |
| γ | 90° |
| Cell volume | 4064.2 ± 1.9 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117763.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. |
7117763.cif |
| 154896 | 2015-09-06 | cif/ Adding structures of 7117763 via cif-deposit CGI script. |
7117763.cif |
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Users of the data should acknowledge the original authors of the
structural data.