Information card for entry 1519836

Structure parameters

• Formula: C8 H5 N O3
• Calculated formula: C8 H5 N O3
• SMILES: C(=O)c1cc(c2ccco2)on1
• Title of publication: [5-(2-Furyl)isoxazole-3-yl]methylamine
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 371
• a: 8.1628 ± 0.0003 Å
• b: 7.9648 ± 0.0003 Å
• c: 11.0496 ± 0.0004 Å
• α: 90°
• β: 95.23 ± 0.002°
• γ: 90°
• Cell volume: 715.4 ± 0.05 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: 0.043
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No