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Information card for entry 7132199
Preview
| Coordinates | 7132199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H24 N2 O3 |
|---|---|
| Calculated formula | C18 H24 N2 O3 |
| SMILES | O=C(N1CCOCC1)C12[C@@H](O)[C@@H](NCc3ccccc3)C(C1)C2.O=C(N1CCOCC1)C12[C@H](O)[C@H](NCc3ccccc3)C(C1)C2 |
| Title of publication | Enolate addition to bicyclobutanes enables expedient access to 2-oxo-bicyclohexane scaffolds |
| Authors of publication | Woelk, Kyla; Dhake, Kushal; Schley, Nathan D.; Leitch, David |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 15.9398 ± 0.0002 Å |
| b | 12.0803 ± 0.0002 Å |
| c | 16.6377 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3203.72 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 286878 (current) | 2023-10-11 | cif/ Adding structures of 7132197, 7132198, 7132199 via cif-deposit CGI script. |
7132199.cif |
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Users of the data should acknowledge the original authors of the
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