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Information card for entry 1559296
Preview
| Coordinates | 1559296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H8 N2 |
|---|---|
| Calculated formula | C9 H8 N2 |
| SMILES | [C@@H]12C=C[C@@H](C1)[C@H]([C@H]2C#N)C#N |
| Title of publication | The Simplest Diels-Alder Reactions Are Not Endo-Selective |
| Authors of publication | Lording, William J.; Fallon, Thomas; Sherburn, Michael Stephen; Paddon-Row, Michael N |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.711 ± 0.0002 Å |
| b | 8.0661 ± 0.0002 Å |
| c | 12.5023 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 777.61 ± 0.03 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections | 0.1023 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0447 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258242 (current) | 2020-10-08 | cif/ Adding structures of 1559295, 1559296 via cif-deposit CGI script. |
1559296.cif |
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Users of the data should acknowledge the original authors of the
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