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Information card for entry 1550131
Preview
| Coordinates | 1550131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 O2 |
|---|---|
| Calculated formula | C16 H20 O2 |
| SMILES | O(c1ccc(cc1)[C@H]1C(=C([C@H](O)CC1)C)C=C)C |
| Title of publication | A Copper-Catalyzed Double Coupling Enables a 3-Step Synthesis of the Quassinoid Core Architecture |
| Authors of publication | Condakes, Matthew; Rosen, Rachel; Harwood, Stephen; Maimone, Thomas |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 5.5263 ± 0.0001 Å |
| b | 7.588 ± 0.0002 Å |
| c | 31.5641 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1323.6 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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 |
|---|---|---|---|
| 211694 (current) | 2018-10-30 | cif/ Adding structures of 1550131, 1550132, 1550133, 1550134, 1550135, 1550136 via cif-deposit CGI script. |
1550131.cif |
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Users of the data should acknowledge the original authors of the
structural data.