Information card for entry 2013780

Structure parameters

• Chemical name: 4-Oxocyclohexanecarboxylic acid
• Formula: C7 H12 O4
• Calculated formula: C7 H12 O4
• SMILES: O=C1CCC(CC1)C(=O)O.O
• Title of publication: 4-Oxocyclohexanecarboxylic acid: hydrogen bonding in the monohydrate of a δ-keto acid
• Authors of publication: Barcon, Alan; Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o140 - o142
• a: 6.7298 ± 0.0008 Å
• b: 7.2091 ± 0.0011 Å
• c: 8.4367 ± 0.0012 Å
• α: 85.928 ± 0.013°
• β: 83.075 ± 0.017°
• γ: 82.132 ± 0.016°
• Cell volume: 401.88 ± 0.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes