Information card for entry 2244042

Structure parameters

• Chemical name: 5-Amino-3-(4-methoxyphenyl)isoxazole
• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: o1nc(cc1N)c1ccc(OC)cc1
• Title of publication: Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid and 5-amino-3-(4-methoxyphenyl)isoxazole
• Authors of publication: Pintro, Chirs J.; Long, Analeece K.; Amonette, Allison J.; Lobue, James M.; Padgett, Clifford W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• Pages of publication: 336 - 339
• a: 7.6496 ± 0.0011 Å
• b: 8.7565 ± 0.0015 Å
• c: 14.128 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 946.3 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes