Information card for entry 2220561

Structure parameters

• Chemical name: 3-(3-Nitrobenzylidene)pentane-2,4-dione
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: c1(cc(ccc1)C=C(C(=O)C)C(=O)C)N(=O)=O
• Title of publication: 3-(3-Nitrobenzylidene)pentane-2,4-dione
• Authors of publication: Wu, Chuanbing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o210
• a: 16.0634 ± 0.0009 Å
• b: 5.247 ± 0.0003 Å
• c: 14.9774 ± 0.0009 Å
• α: 90°
• β: 114.117 ± 0.001°
• γ: 90°
• Cell volume: 1152.18 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes