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Information card for entry 1520637
Preview
| Coordinates | 1520637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 F O2 |
|---|---|
| Calculated formula | C21 H15 F O2 |
| SMILES | c12ccccc1O[C@H](c1ccccc1)[C@](c1ccccc1)(C2=O)F.c12ccccc1O[C@@H](c1ccccc1)[C@@](c1ccccc1)(C2=O)F |
| Title of publication | Tandem Alkyne Hydroacylation and Oxo-Michael Addition: Diastereoselective Synthesis of 2,3-Disubstituted Chroman-4-ones and Fluorinated Derivatives. |
| Authors of publication | Du, Xiang-Wei; Stanley, Levi M. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3276 - 3279 |
| a | 12.0845 ± 0.0012 Å |
| b | 5.9453 ± 0.0006 Å |
| c | 22.597 ± 0.002 Å |
| α | 90° |
| β | 103.246 ± 0.0016° |
| γ | 90° |
| Cell volume | 1580.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520637.cif |
| 141400 | 2015-07-09 | cif/ Updating files of 1520637 Original log message: Adding full bibliography for 1520637.cif. |
1520637.cif |
| 139532 | 2015-06-24 | cif/ Adding structures of 1520637 via cif-deposit CGI script. |
1520637.cif |
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Users of the data should acknowledge the original authors of the
structural data.