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Information card for entry 1571481
Preview
| Coordinates | 1571481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 N2 O3 |
|---|---|
| Calculated formula | C22 H16 N2 O3 |
| Title of publication | De-epimerizing DyKAT of β-Lactones Generated by Isothiourea-Catalysed Enantioselective [2+2] Cycloaddition |
| Authors of publication | Conboy, Aífe; Goodfellow, Alister S.; Kasten, Kevin; Dunne, Joanne; Cordes, David Bradford; Buehl, Michael; Smith, Andrew D. |
| Journal of publication | Chemical Science |
| Year of publication | 2024 |
| a | 6.3985 ± 0.0003 Å |
| b | 11.144 ± 0.0006 Å |
| c | 24.0417 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1714.29 ± 0.14 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 4 |
| 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
|---|---|---|---|
| 291347 (current) | 2024-04-25 | cif/ Adding structures of 1571481, 1571482 via cif-deposit CGI script. |
1571481.cif |
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Users of the data should acknowledge the original authors of the
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