Information card for entry 2227529

Structure parameters

• Chemical name: 3,4-Dimethyl-<i>N</i>-[(<i>E</i>)-3-nitrobenzylidene]-1,2-oxazol-5-amine
• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: O=N(=O)c1cccc(c1)/C=N/c1onc(c1C)C
• Title of publication: 3,4-Dimethyl-<i>N</i>-[(<i>E</i>)-3-nitrobenzylidene]-1,2-oxazol-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: 10
• Pages of publication: o2539
• a: 12.602 ± 0.002 Å
• b: 3.9267 ± 0.0006 Å
• c: 23.366 ± 0.004 Å
• α: 90°
• β: 94.791 ± 0.009°
• γ: 90°
• Cell volume: 1152.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.172
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes