Information card for entry 1545034

Structure parameters

• Chemical name: 3-Phenylisoxazolin-5-one
• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• SMILES: O1N=C(CC1=O)c1ccccc1
• Title of publication: 3-Phenylisoxazolin-5-one: a redetermination
• Authors of publication: Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Ouasif, Latifa; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x170032
• a: 9.9869 ± 0.0006 Å
• b: 5.3008 ± 0.0003 Å
• c: 13.9874 ± 0.0009 Å
• α: 90°
• β: 93.106 ± 0.002°
• γ: 90°
• Cell volume: 739.39 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes