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Information card for entry 4035110
Preview
| Coordinates | 4035110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 O2 |
|---|---|
| Calculated formula | C19 H22 O2 |
| SMILES | O[C@@]([C@H](O)c1ccccc1)(C(C=C)(C)C)c1ccccc1.O[C@]([C@@H](O)c1ccccc1)(C(C=C)(C)C)c1ccccc1 |
| Title of publication | Mechanistic Insight into Additions of Allylic Grignard Reagents to Carbonyl Compounds. |
| Authors of publication | Bartolo, Nicole D.; Woerpel, K. A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 17 |
| Pages of publication | 10197 - 10206 |
| a | 12.0586 ± 0.0006 Å |
| b | 6.1772 ± 0.0003 Å |
| c | 20.5745 ± 0.001 Å |
| α | 90° |
| β | 102.608 ± 0.0007° |
| γ | 90° |
| Cell volume | 1495.6 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226596 (current) | 2019-11-11 | cif/ Adding structures of 4035110 via cif-deposit CGI script. |
4035110.cif |
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Users of the data should acknowledge the original authors of the
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