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Information card for entry 2022245
Preview
| Coordinates | 2022245.cif |
|---|---|
| Structure factors | 2022245.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-{[(Isoxazol-3-yl)imino]methyl}phenol |
|---|---|
| Formula | C10 H8 N2 O2 |
| Calculated formula | C10 H8 N2 O2 |
| SMILES | Oc1ccccc1/C=N/c1nocc1 |
| Title of publication | Synthesis and structures of three isoxazole-containing Schiff bases |
| Authors of publication | Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 927 - 931 |
| a | 4.5999 ± 0.0005 Å |
| b | 10.2684 ± 0.001 Å |
| c | 18.711 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 883.79 ± 0.16 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022245.cif 2022245.hkl |
| 255750 | 2020-08-31 | cif/ hkl/ Adding structures of 2022245, 2022246, 2022247 via cif-deposit CGI script. |
2022245.cif 2022245.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.