Information card for entry 2007615

Structure parameters

• Common name: 3-oxo-1-cyclohexene-1-carboxylic acid
• Chemical name: 3-oxo-1-cyclohexene-1-carboxylic acid
• Formula: C7 H8 O3
• Calculated formula: C7 H8 O3
• SMILES: O=C1CCCC(=C1)C(=O)O
• Title of publication: 3-Oxo-1-cyclohexene-1-carboxylic Acid: Catemeric Hydrogen Bonding and Flexional Ring Disorder in a γ-Keto Acid
• 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: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1282 - 1285
• a: 9.703 ± 0.001 Å
• b: 5.582 ± 0.001 Å
• c: 12.765 ± 0.001 Å
• α: 90°
• β: 97.9 ± 0.01°
• γ: 90°
• Cell volume: 684.82 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No