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Information card for entry 1554883
Preview
| Coordinates | 1554883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O4 |
|---|---|
| Calculated formula | C17 H20 O4 |
| SMILES | O[C@@]12Oc3cccc4c3[C@H](OCC4)[C@@]1(CCCC2)C(=O)C.O[C@]12Oc3cccc4c3[C@@H](OCC4)[C@]1(CCCC2)C(=O)C |
| Title of publication | Copper-catalyzed highly diastereoselective cross-dehydrogenative coupling between 8-hydroxyisochromanes and 1,3-dicarbonyl compounds |
| Authors of publication | Zhang, Zhen; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2275 |
| a | 12.1636 ± 0.0011 Å |
| b | 10.2486 ± 0.0007 Å |
| c | 12.3402 ± 0.0011 Å |
| α | 90° |
| β | 110.011 ± 0.01° |
| γ | 90° |
| Cell volume | 1445.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0858 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1554883.cif |
| 238177 | 2019-11-24 | cif/ Adding structures of 1554881, 1554882, 1554883, 1554884 via cif-deposit CGI script. |
1554883.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.