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Information card for entry 2244116
Preview
| Coordinates | 2244116.cif |
|---|---|
| Structure factors | 2244116.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-(9-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate |
|---|---|
| Formula | C21 H17 N O5 |
| Calculated formula | C21 H17 N O5 |
| SMILES | O=C1c2ccccc2C(O)(c2ccccc12)c1noc(c1C(=O)OCC)C |
| Title of publication | Syntheses and crystal structures of a nitro–anthracene–isoxazole and its oxidation product |
| Authors of publication | Li, Chun; Weaver, Matthew J.; Campbell, Michael J.; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| a | 8.2862 ± 0.0004 Å |
| b | 23.5895 ± 0.0011 Å |
| c | 8.6219 ± 0.0004 Å |
| α | 90° |
| β | 97.728 ± 0.002° |
| γ | 90° |
| Cell volume | 1669.99 ± 0.14 Å3 |
| Cell temperature | 100.01 K |
| Ambient diffraction temperature | 100.01 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275971 (current) | 2022-06-11 | cif/ hkl/ Adding structures of 2244115, 2244116 via cif-deposit CGI script. |
2244116.cif 2244116.hkl |
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Users of the data should acknowledge the original authors of the
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