Information card for entry 2226104

Structure parameters

• Chemical name: 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4<i>H</i>)-one
• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: O1C(=NC(=C\N(C)C)/C1=O)c1ccc(N(=O)=O)cc1
• Title of publication: 4-[(Dimethylamino)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4<i>H</i>)-one
• Authors of publication: Romeiro, Gilberto A.; Ribeiro, Carlos M. R.; Wardell, Solange M. S. V.; Wardell, James L.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1450 - o1451
• a: 9.5313 ± 0.0002 Å
• b: 9.5204 ± 0.0003 Å
• c: 13.0349 ± 0.0004 Å
• α: 90°
• β: 106.661 ± 0.002°
• γ: 90°
• Cell volume: 1133.15 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes