Information card for entry 2221351

Structure parameters

• Chemical name: (±)-2-Oxocyclopentaneacetic acid
• Formula: C7 H10 O3
• Calculated formula: C7 H10 O3
• SMILES: O=C1C(CCC1)CC(=O)O
• Title of publication: (±)-2-Oxocyclopentaneacetic acid: catemeric hydrogen bonding in a γ-keto acid
• Authors of publication: Efthimiopoulos, Georgia; Papadakis, Markos M.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o937
• a: 5.3232 ± 0.0001 Å
• b: 12.2981 ± 0.0003 Å
• c: 20.8148 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.65 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes