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Information card for entry 1574728
Preview
| Coordinates | 1574728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl benzo[d]isoxazole-5-carboxylate |
|---|---|
| Formula | C9 H7 N O3 |
| Calculated formula | C9 H7 N 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 | 10.4696 ± 0.0003 Å |
| b | 11.1571 ± 0.0003 Å |
| c | 7.1041 ± 0.0002 Å |
| α | 90° |
| β | 108.043 ± 0.003° |
| γ | 90° |
| Cell volume | 789.03 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
1574728.cif |
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Users of the data should acknowledge the original authors of the
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