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Information card for entry 4038410
Preview
| Coordinates | 4038410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 O4 |
|---|---|
| Calculated formula | C12 H12 O4 |
| Title of publication | Periselectivity in the aza-Diels-Alder cycloaddition between α-oxoketenes and N-(5-pyrazolyl)imines: a combined experimental and theoretical study. |
| Authors of publication | Castillo, Juan-Carlos; Castro-Agudelo, Brian; Gálvez, Jaime; Carissan, Yannick; Rodríguez, Jean; Coquerel, Yoann |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 6.7935 ± 0.0002 Å |
| b | 8.8102 ± 0.0003 Å |
| c | 9.8737 ± 0.0004 Å |
| α | 101.487 ± 0.002° |
| β | 108.498 ± 0.002° |
| γ | 106.224 ± 0.002° |
| Cell volume | 510.53 ± 0.03 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1638 |
| Weighted residual factors for all reflections included in the refinement | 0.1974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252363 (current) | 2020-05-27 | cif/ Adding structures of 4038410 via cif-deposit CGI script. |
4038410.cif |
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Users of the data should acknowledge the original authors of the
structural data.