Information card for entry 2311133

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxylic acid
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: O(C)c1ccc(cc1)c1noc(C)c1C(=O)O
• Title of publication: 3-(4-Meth-oxy-phen-yl)-5-methylisoxazole-4-carb-oxy-lic acid.
• Authors of publication: Chandra, ?; Raghu, K.; Srikantamurthy, N.; Umesha, K. B.; Palani, K.; Mahendra, M.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 3
• Pages of publication: o388
• a: 6.4147 ± 0.0002 Å
• b: 14.6321 ± 0.0006 Å
• c: 11.9911 ± 0.0005 Å
• α: 90°
• β: 97.22 ± 0.002°
• γ: 90°
• Cell volume: 1116.57 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0626
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No