Information card for entry 1548790

Structure parameters

• Chemical name: Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate
• Formula: C13 H9 N O4
• Calculated formula: C13 H9 N O4
• SMILES: c12ccccc1cc(c1cc(C(=O)OC)no1)o2
• Title of publication: Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171820
• a: 11.517 ± 0.0006 Å
• b: 8.7431 ± 0.0004 Å
• c: 22.2595 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2241.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes