Information card for entry 7230046

Structure parameters

• Common name: ethyl4-(4-nitrobenzoyl)isoxazole-3-carboxylate
• Chemical name: ethyl4-(4-nitrobenzoyl)isoxazole-3-carboxylate
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: o1nc(c(C(=O)c2ccc(N(=O)=O)cc2)c1)C(=O)OCC
• Title of publication: Development of methodologies for the regioselective synthesis of four series of regioisomer isoxazoles from β-enamino diketones
• Authors of publication: Silva, Raí G. M.; da Silva, Michael J. V.; Jacomini, Andrey P.; Moura, Sidnei; Back, Davi F.; Basso, Ernani A.; Rosa, Fernanda A.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 4773
• a: 7.3487 ± 0.0002 Å
• b: 17.1804 ± 0.0004 Å
• c: 10.4508 ± 0.0003 Å
• α: 90°
• β: 98.167 ± 0.001°
• γ: 90°
• Cell volume: 1306.07 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No