Information card for entry 7052807

Structure parameters

• Common name: 3-acetyl-4-oxopentanoic acid
• Chemical name: 3-acetyl-4-oxopentanoic acid
• Formula: C7 H10 O4
• Calculated formula: C7 H10 O4
• SMILES: O=C(O)CC(C(=O)C)C(=O)C
• Title of publication: Solvent effect on keto‒enol tautomerism in a new β-diketone: a comparison between experimental data and different theoretical approaches
• Authors of publication: Ferrari, Erika; Saladini, Monica; Pignedoli, Francesca; Spagnolo, Ferdinando; Benassi, Rois
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2840
• a: 7.5153 ± 0.0003 Å
• b: 12.426 ± 0.0004 Å
• c: 8.7794 ± 0.0003 Å
• α: 90°
• β: 90.94 ± 0.002°
• γ: 90°
• Cell volume: 819.75 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No