Information card for entry 1519826

Structure parameters

• Formula: C8 H7 N O5
• Calculated formula: C8 H7 N O5
• SMILES: C(=O)(c1cc(c2ccco2)on1)O.O
• Title of publication: 5-(2-Furyl)isoxazole-3-carboxylic acid
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 372
• a: 11.2506 ± 0.0004 Å
• b: 7.8725 ± 0.0004 Å
• c: 10.5817 ± 0.0004 Å
• α: 90°
• β: 115.098 ± 0.002°
• γ: 90°
• Cell volume: 848.74 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No