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Information card for entry 4514013
Preview
| Coordinates | 4514013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H24 O3 |
|---|---|
| Calculated formula | C25 H24 O3 |
| SMILES | C1(=O)OCCC[C@]1(CC=C)c1c2ccccc2ccc1OCc1ccccc1 |
| Title of publication | Highly Enantioselective Construction of Sterically Hindered α-Allyl-α-Aryl Lactones via Palladium-Catalyzed Decarboxylative Asymmetric Allylic Alkylation |
| Authors of publication | James, Jinju; Guiry, Patrick J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1397 |
| a | 6.72474 ± 0.00006 Å |
| b | 16.401 ± 0.0002 Å |
| c | 17.4977 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1929.86 ± 0.04 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191228 (current) | 2017-02-03 | cif/ Adding structures of 4514013 via cif-deposit CGI script. |
4514013.cif |
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