Information card for entry 2004182

Structure parameters

• Formula: C8 H12 O3
• Calculated formula: C8 H11 O3
• Title of publication: (±)-2-Oxocyclohexaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a γ-Keto Acid
• Authors of publication: Coté, M. L.; Lalancette, R. A.; Thompson, H. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2305 - 2307
• a: 11.742 ± 0.003 Å
• b: 9.1 ± 0.002 Å
• c: 15.705 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.1 ± 0.7 ų
• Cell temperature: 297 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0529
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No