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Information card for entry 1574726
Preview
| Coordinates | 1574726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tert-butyl benzo[d]isoxazol-5-ylcarbamate |
|---|---|
| Formula | C12 H14 N2 O3 |
| Calculated formula | C12 H14 N2 O3 |
| Title of publication | Chemodivergent C-to-N atom swap from benzofurans to benzisoxazoles and benzoxazoles |
| Authors of publication | Paschke, Ann-Sophie K.; Schiele, Stefanie; Pinard, Camille; Sandrini, Filippo; Morandi, Bill |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 5.2172 ± 0.0002 Å |
| b | 8.9168 ± 0.0003 Å |
| c | 13.0925 ± 0.0004 Å |
| α | 79.389 ± 0.003° |
| β | 78.628 ± 0.003° |
| γ | 76.805 ± 0.003° |
| Cell volume | 575.14 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 299825 (current) | 2025-05-28 | cif/ Adding structures of 1574726, 1574727, 1574728 via cif-deposit CGI script. |
1574726.cif |
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