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Information card for entry 7160564
Preview
| Coordinates | 7160564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 N4 O5 |
|---|---|
| Calculated formula | C20 H16 N4 O5 |
| Title of publication | An asymmetric and theoretical approach to the Morita–Baylis–Hillman reaction using vinyl-1,2,4-oxadiazoles as nucleophiles |
| Authors of publication | Chagas, Thaynan Aparecida Bueno; Piscelli, Bruno A.; Santos, Hugo; Lima, Samia Rocha; Cormanich, Rodrigo A.; Fernandes, Fabio de Souza; Coelho, Fernando |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 14.6389 ± 0.0004 Å |
| b | 14.5769 ± 0.0004 Å |
| c | 17.9618 ± 0.0004 Å |
| α | 90° |
| β | 99.955 ± 0.001° |
| γ | 90° |
| Cell volume | 3775.16 ± 0.17 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299804 (current) | 2025-05-24 | cif/ Adding structures of 7160564 via cif-deposit CGI script. |
7160564.cif |
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Users of the data should acknowledge the original authors of the
structural data.