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Information card for entry 2022247
Preview
| Coordinates | 2022247.cif |
|---|---|
| Structure factors | 2022247.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | N-(3,5-ditertbutylsalicylidene)-3-aminoisoxazole |
|---|---|
| Chemical name | (<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(isoxazol-3-yl)imino]methyl}phenol |
| Formula | C18 H24 N2 O2 |
| Calculated formula | C18 H24 N2 O2 |
| 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 | 10.8955 ± 0.0005 Å |
| b | 10.9571 ± 0.0004 Å |
| c | 14.8329 ± 0.0006 Å |
| α | 82.335 ± 0.003° |
| β | 88.326 ± 0.004° |
| γ | 75.178 ± 0.003° |
| Cell volume | 1696.56 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2022247.cif 2022247.hkl |
| 255750 | 2020-08-31 | cif/ hkl/ Adding structures of 2022245, 2022246, 2022247 via cif-deposit CGI script. |
2022247.cif 2022247.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.