Information card for entry 2210957

Structure parameters

• Chemical name: [3-(4-Methylphenyl)isoxazol-5-yl]methanol
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: o1nc(c2ccc(C)cc2)cc1CO
• Title of publication: [3-(4-Methylphenyl)isoxazol-5-yl]methanol
• Authors of publication: Da-Min Tian; Xiang Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5335 - o5336
• a: 6.1049 ± 0.0017 Å
• b: 7.909 ± 0.002 Å
• c: 20.244 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 977.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes