Information card for entry 2244115

Structure parameters

• Chemical name: Ethyl 5-methyl-3-(10-nitroanthracen-9-yl)isoxazole-4-carboxylate
• Formula: C21 H16 N2 O5
• Calculated formula: C21 H16 N2 O5
• 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: 16.4968 ± 0.001 Å
• b: 14.8697 ± 0.0009 Å
• c: 16.1836 ± 0.0009 Å
• α: 90°
• β: 114.879 ± 0.003°
• γ: 90°
• Cell volume: 3601.5 ± 0.4 ų
• Cell temperature: 99.9 K
• Ambient diffraction temperature: 99.9 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes