Information card for entry 2012569

Structure parameters

• Common name: cyclohexanone-3-acetic acid
• Chemical name: (±)-3-Oxocyclohexaneacetic acid
• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O=C1CC(CCC1)CC(=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: 6.625 ± 0.002 Å
• b: 5.669 ± 0.001 Å
• c: 21.841 ± 0.005 Å
• α: 90°
• β: 90.33 ± 0.02°
• γ: 90°
• Cell volume: 820.3 ± 0.3 ų
• Cell temperature: 241 ± 2 K
• Ambient diffraction temperature: 241 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes