Information card for entry 2227996

Structure parameters

• Chemical name: 4-Oxocyclohexaneacetic acid
• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O=C1CCC(CC1)CC(=O)O
• Title of publication: 4-Oxocyclohexaneacetic acid: catemeric hydrogen bonding and spontaneous resolution of a single conformational enantiomer in an achiral ε-keto acid
• Authors of publication: Barcon, Alan; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2576 - o2577
• a: 6.8531 ± 0.0012 Å
• b: 6.8531 ± 0.0012 Å
• c: 17.372 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 815.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes