Information card for entry 2013066

Structure parameters

• Chemical name: trans-2-acetylcyclohexanecarboxylic acid
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• Title of publication: <i>trans</i>-4-Acetylcyclohexanecarboxylic acid and (±)-<i>trans</i>-2-acetylcyclohexanecarboxylic acid: hydrogen-bonding patterns in two isomeric keto acids
• Authors of publication: Newman, Jacob M.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o693 - o696
• a: 6.943 ± 0.002 Å
• b: 10.489 ± 0.003 Å
• c: 12.778 ± 0.004 Å
• α: 90°
• β: 101.47 ± 0.02°
• γ: 90°
• Cell volume: 912 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes