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Information card for entry 1559295
Preview
| Coordinates | 1559295.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 | 10.0517 ± 0.0003 Å |
| b | 11.6821 ± 0.0006 Å |
| c | 12.7352 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1495.43 ± 0.12 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections | 0.1028 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0478 |
| 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. |
1559295.cif |
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Users of the data should acknowledge the original authors of the
structural data.