Information card for entry 2221300

Structure parameters

• Chemical name: 5-(1-Cyclohexen-1-yl)-3-(4-methoxyphenyl)isoxazole
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: COc1ccc(cc1)c1noc(c1)C1=CCCCC1
• Title of publication: 5-(1-Cyclohexen-1-yl)-3-(4-methoxyphenyl)isoxazole
• Authors of publication: Vallejos, Gabriel; Gutierrez, Margarita; Astudillo, Luis; Brito, Iván; Cárdenas, Alejandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o920
• a: 5.869 ± 0.0011 Å
• b: 10.9646 ± 0.0019 Å
• c: 11.481 ± 0.005 Å
• α: 77.889 ± 0.002°
• β: 75.728 ± 0.005°
• γ: 80.262 ± 0.009°
• Cell volume: 694.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes