Information card for entry 2226871

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorobenzylidene)-3,4-dimethylisoxazol-5-amine
• Formula: C12 H11 Cl N2 O
• Calculated formula: C12 H11 Cl N2 O
• SMILES: Clc1ccc(cc1)/C=N/c1onc(c1C)C
• Title of publication: <i>N</i>-(4-Chlorobenzylidene)-3,4-dimethylisoxazol-5-amine
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2127
• a: 5.0877 ± 0.0002 Å
• b: 24.5197 ± 0.0009 Å
• c: 9.4673 ± 0.0004 Å
• α: 90°
• β: 94.871 ± 0.002°
• γ: 90°
• Cell volume: 1176.77 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes