Information card for entry 2238008

Structure parameters

• Chemical name: Isopropyl 3-phenylisoxazole-5-carboxylate
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: CC(OC(=O)c1onc(c1)c1ccccc1)C
• Title of publication: Isopropyl 3-phenylisoxazole-5-carboxylate
• Authors of publication: Wang, Li; Liu, Xue-Ying; Li, Zheng-Wei; Zhang, Sheng-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o733
• a: 4.6311 ± 0.001 Å
• b: 16.596 ± 0.004 Å
• c: 15.897 ± 0.003 Å
• α: 90°
• β: 98.321 ± 0.004°
• γ: 90°
• Cell volume: 1208.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes