Information card for entry 2311153

Structure parameters

• Chemical name: Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: o1nc(c2ccccc2)c(c1C)C(=O)OCC
• Title of publication: Ethyl 5-methyl-3-phenyl-isoxazole-4-carboxyl-ate.
• Authors of publication: Chandra, ?; Raghu, K.; Jeyaseelan, S.; Umesha, K. B.; Mahendra, M.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 6
• Pages of publication: o987
• a: 9.75 ± 0.008 Å
• b: 14.589 ± 0.013 Å
• c: 9.397 ± 0.008 Å
• α: 90°
• β: 116.872 ± 0.013°
• γ: 90°
• Cell volume: 1192.3 ± 1.8 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.083
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No