Information card for entry 2225208

Structure parameters

• Chemical name: (3-Phenylisoxazol-5-yl)methanol
• Formula: C10 H9 N O2
• Calculated formula: C10 H9 N O2
• SMILES: OCc1onc(c1)c1ccccc1
• Title of publication: (3-Phenylisoxazol-5-yl)methanol
• Authors of publication: Yin, Ling; Zhao, Gui-Long; Jia, Jiong; Meng, Qing-Yang; Wang, Jian-wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o536
• a: 41.03 ± 0.04 Å
• b: 5.694 ± 0.005 Å
• c: 7.348 ± 0.007 Å
• α: 90°
• β: 98.51 ± 0.02°
• γ: 90°
• Cell volume: 1698 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes