Information card for entry 2013978

Structure parameters

• Chemical name: (±)-7-Oxo-1,2,3,4,4a,5,6,7-octahydronaphthalene-1-acetic acid
• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: OC(=O)C[C@@H]1CCC[C@H]2C1=CC(=O)CC2.OC(=O)C[C@H]1CCC[C@@H]2C1=CC(=O)CC2
• Title of publication: (±)-7-Oxo-1,2,3,4,4a,5,6,7-octahydronaphthalene-1-acetic acid: catemeric hydrogen bonding and diastereomeric disorder in a bicyclic unsaturated ε-keto acid
• Authors of publication: Davison, Mark; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o242 - o244
• a: 10.354 ± 0.002 Å
• b: 8.269 ± 0.002 Å
• c: 13.512 ± 0.003 Å
• α: 90°
• β: 108.27 ± 0.02°
• γ: 90°
• Cell volume: 1098.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes