Information card for entry 2216961

Structure parameters

• Chemical name: 5-amino-3-(4-pyridyl)isoxazole
• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: o1nc(c2ccncc2)cc1N
• Title of publication: 5-Amino-3-(4-pyridyl)isoxazole
• Authors of publication: Yao, Zheng; Deng, Jian-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o131 - o131
• a: 14.6411 ± 0.0013 Å
• b: 10.9272 ± 0.001 Å
• c: 10.006 ± 0.0009 Å
• α: 90°
• β: 106.987 ± 0.001°
• γ: 90°
• Cell volume: 1531 ± 0.2 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes