Information card for entry 2221062

Structure parameters

• Common name: cyclobutanone-3-carboxylic acid
• Chemical name: 3-Oxocyclobutanecarboxylic acid
• Formula: C5 H6 O3
• Calculated formula: C5 H6 O3
• SMILES: O=C1CC(C1)C(=O)O
• Title of publication: 3-Oxocyclobutanecarboxylic acid: hydrogen bonding in a small-ring γ-keto acid
• Authors of publication: Efthimiopoulos, Georgia; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o492
• a: 8.8858 ± 0.0019 Å
• b: 5.3631 ± 0.0012 Å
• c: 11.625 ± 0.003 Å
• α: 90°
• β: 106.899 ± 0.004°
• γ: 90°
• Cell volume: 530.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.029
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes