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Information card for entry 1554738
Preview
| Coordinates | 1554738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 Br O3 |
|---|---|
| Calculated formula | C24 H27 Br O3 |
| SMILES | Brc1ccc(cc1)C(=O)OC[C@@H]([C@H]1C=C(c2ccc(cc2)C)CCO1)CCC |
| Title of publication | Catalytic enantioselective cross-dehydrogenative coupling of 3,6-dihydro-2H-pyrans with aldehydes |
| Authors of publication | Xin, Xiaodong; Pan, Xinhui; Meng, Zhilin; Liu, Xigong; Liu, Lei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1448 |
| a | 5.459 ± 0.0003 Å |
| b | 7.8884 ± 0.0003 Å |
| c | 51.7461 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2228.33 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295.15 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1962 |
| Weighted residual factors for all reflections included in the refinement | 0.2027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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 |
|---|---|---|---|
| 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. |
1554738.cif |
| 238088 | 2019-11-24 | cif/ Adding structures of 1554738 via cif-deposit CGI script. |
1554738.cif |
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Users of the data should acknowledge the original authors of the
structural data.