Information card for entry 2014840

Structure parameters

• Chemical name: (+)-(αS,1S,4R)-α,4-dimethyl-2-oxocyclohexaneacetic acid
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• Title of publication: Two (+)-α,4-dimethyl-2-oxocyclohexaneacetic acids: hydrogen bonding in a terpenoid γ-keto acid and in a diastereomeric lactol
• Authors of publication: Davison, Mark; Kikolski, Elizabeth M.; Mostafavi, David; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o249 - o252
• a: 16.74 ± 0.005 Å
• b: 19.173 ± 0.005 Å
• c: 6.632 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes