Information card for entry 2244116

Structure parameters

• 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 ų
• 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