Information card for entry 2224165

Structure parameters

• Chemical name: 4-(2-Hydroxybenzylidene)-3-methylisoxazol-5(4<i>H</i>)-one
• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: N1=C(C(=C\c2c(O)cccc2)\C(=O)O1)C
• Title of publication: 4-(2-Hydroxybenzylidene)-3-methylisoxazol-5(4<i>H</i>)-one
• Authors of publication: Cheng, Qingfang; Xu, Xing-you; Liu, Li-sha; Zhang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3012
• a: 8.0172 ± 0.0012 Å
• b: 6.862 ± 0.0009 Å
• c: 17.535 ± 0.002 Å
• α: 90°
• β: 99.962 ± 0.002°
• γ: 90°
• Cell volume: 950.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes