Information card for entry 7230044

Structure parameters

• Common name: ethyl 4-formyl-5-(4-nitrophenyl)isozaxole-3-carboxylate
• Chemical name: ethyl 4-formyl-5-(4-nitrophenyl)isozaxole-3-carboxylate
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: o1nc(c(c1c1ccc(N(=O)=O)cc1)C=O)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: 5.8104 ± 0.0005 Å
• b: 8.2881 ± 0.0008 Å
• c: 13.119 ± 0.0012 Å
• α: 89.312 ± 0.003°
• β: 82.695 ± 0.003°
• γ: 85.322 ± 0.003°
• Cell volume: 624.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No