Information card for entry 2223566

Structure parameters

• Common name: isoxazole
• Chemical name: 4-(4-Chlorophenyl)-5-phenylisoxazole
• Formula: C15 H10 Cl N O
• Calculated formula: C15 H10 Cl N O
• SMILES: n1oc(c2ccccc2)c(c1)c1ccc(Cl)cc1
• Title of publication: 4-(4-Chlorophenyl)-5-phenylisoxazole
• Authors of publication: Krishnaiah, M.; Ravi Kumar, R.; Oo, Thanzaw; Kaung, Pho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2324
• a: 6.554 ± 0.002 Å
• b: 25.966 ± 0.002 Å
• c: 7.4721 ± 0.0019 Å
• α: 90°
• β: 106.171 ± 0.003°
• γ: 90°
• Cell volume: 1221.3 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes