Information card for entry 2215597

Structure parameters

• Chemical name: (1SR,8aRS)-1,2,3,5,6,7,8,8a-Octahydro-3-oxonaphthalene-1-carboxylic acid
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: [C@@H]1(CC(=O)C=C2CCCC[C@H]12)C(=O)O.[C@H]1(CC(=O)C=C2CCCC[C@@H]12)C(=O)O
• Title of publication: (1<i>SR</i>,8a<i>RS</i>)-1,2,3,5,6,7,8,8a-Octahydro-3-oxonaphthalene-1-carboxylic acid: catemeric hydrogen bonding in a bicyclic unsaturated γ-keto acid
• Authors of publication: Davison, Mark; Malak, Muhammad H.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4014 - o4014
• a: 5.2691 ± 0.0003 Å
• b: 16.1279 ± 0.0011 Å
• c: 11.9181 ± 0.0007 Å
• α: 90°
• β: 98.252 ± 0.003°
• γ: 90°
• Cell volume: 1002.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes