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Information card for entry 4132535
Preview
| Coordinates | 4132535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 O3 |
|---|---|
| Calculated formula | C13 H14 O3 |
| SMILES | O1CC(=C)[C@H](CC1)c1cc2OCOc2cc1 |
| Title of publication | Highly Enantioselective Nickel-Catalyzed Intramolecular Hydroalkenylation of N- and O-Tethered 1,6-Dienes To Form Six-Membered Heterocycles. |
| Authors of publication | Li, Ke; Li, Mao-Lin; Zhang, Qi; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7458 - 7461 |
| a | 5.88468 ± 0.00005 Å |
| b | 24.088 ± 0.0002 Å |
| c | 11.56387 ± 0.00009 Å |
| α | 90° |
| β | 92.8518 ± 0.0007° |
| γ | 90° |
| Cell volume | 1637.15 ± 0.02 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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 |
|---|---|---|---|
| 242505 (current) | 2019-11-26 | cif/ Adding structures of 4132535 via cif-deposit CGI script. |
4132535.cif |
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Users of the data should acknowledge the original authors of the
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