Information card for entry 2234136

Structure parameters

• Chemical name: Ethyl 5-(4-aminophenyl)isoxazole-3-carboxylate
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: Nc1ccc(cc1)c1onc(c1)C(=O)OCC
• Title of publication: Ethyl 5-(4-aminophenyl)isoxazole-3-carboxylate
• Authors of publication: Zhao, Jun-Tao; Qi, Jing-Jing; Zhou, You-Jun; Lv, Jia-Guo; Zhu, Ju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1111
• a: 7.591 ± 0.002 Å
• b: 11.303 ± 0.004 Å
• c: 13.818 ± 0.004 Å
• α: 88.155 ± 0.004°
• β: 87.008 ± 0.004°
• γ: 86.233 ± 0.004°
• Cell volume: 1180.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes