Information card for entry 2012568

Structure parameters

• Common name: cyclohexanone-3-carboxylic acid
• Chemical name: (±)-3-Oxocyclohexanecarboxylic acid
• Formula: C7 H10 O3
• Calculated formula: C7 H10 O3
• SMILES: O=C1CC(CCC1)C(=O)O
• Title of publication: (<b>±</b>)-3-Oxocyclohexanecarboxylic and -acetic acids: contrasting hydrogen-bonding patterns in two homologous keto acids
• Authors of publication: Barcon, Alan; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o154 - o156
• a: 6.3346 ± 0.0017 Å
• b: 10.758 ± 0.003 Å
• c: 11.012 ± 0.003 Å
• α: 90°
• β: 94.202 ± 0.017°
• γ: 90°
• Cell volume: 748.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes