Information card for entry 7230043

Structure parameters

• Common name: ethyl 2-(5-(4-nitrophenyl)isoxazol-4-yl)-2-ox
• Chemical name: ethyl 2-(5-(4-nitrophenyl)isoxazol-4-yl)-2-oxoacetate
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: o1ncc(C(=O)C(=O)OCC)c1c1ccc(cc1)N(=O)=O
• 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: 12.6326 ± 0.0013 Å
• b: 14.5578 ± 0.0013 Å
• c: 7.3585 ± 0.0007 Å
• α: 90°
• β: 106.635 ± 0.003°
• γ: 90°
• Cell volume: 1296.6 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No