Information card for entry 2013595

Structure parameters

• Chemical name: (±)-cis-2-Methyl-4-oxocyclohexanecarboxylic acid
• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O=C1C[C@H]([C@H](CC1)C(=O)O)C.O=C1C[C@@H]([C@@H](CC1)C(=O)O)C
• Title of publication: (±)-<i>cis</i>-2-Methyl-4-oxocyclohexanecarboxylic acid: catemeric hydrogen bonding in a δ-keto acid derived from Hagemann's ester
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o679 - o681
• a: 6.754 ± 0.001 Å
• b: 5.725 ± 0.001 Å
• c: 21.078 ± 0.004 Å
• α: 90°
• β: 97.46 ± 0.02°
• γ: 90°
• Cell volume: 808.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes