Information card for entry 2238479

Structure parameters

• Common name: Levulinic acid
• Chemical name: 4-Oxopentanoic acid
• Formula: C5 H8 O3
• Calculated formula: C5 H8 O3
• SMILES: CC(=O)CCC(=O)O
• Title of publication: Levulinic acid
• Authors of publication: Hachuła, Barbara; Polasz, Anna; Dzida, Marzena; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1406
• a: 4.8761 ± 0.0002 Å
• b: 12.1025 ± 0.0004 Å
• c: 9.822 ± 0.0003 Å
• α: 90°
• β: 99.112 ± 0.003°
• γ: 90°
• Cell volume: 572.31 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes