Information card for entry 2226770

Structure parameters

• Chemical name: <i>N</i>-(4-Bromobenzylidene)-3,4-dimethylisoxazol-5-amine
• Formula: C12 H11 Br N2 O
• Calculated formula: C12 H11 Br N2 O
• SMILES: Brc1ccc(cc1)/C=N/c1onc(c1C)C
• Title of publication: <i>N</i>-(4-Bromobenzylidene)-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: o2077
• a: 7.6406 ± 0.0004 Å
• b: 8.8709 ± 0.0005 Å
• c: 9.1052 ± 0.0005 Å
• α: 97.024 ± 0.002°
• β: 102.961 ± 0.001°
• γ: 92.786 ± 0.002°
• Cell volume: 595.06 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes