Information card for entry 2220412

Structure parameters

• Chemical name: (2<i>SR</i>,4a<i>SR</i>,8a<i>SR</i>)-6-Oxoperhydronaphthalene-2-carboxylic acid
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: C1[C@H](CC[C@H]2CC(=O)CC[C@@H]12)C(=O)O.C1[C@@H](CC[C@@H]2CC(=O)CC[C@H]12)C(=O)O
• Title of publication: (2<i>SR</i>,4a<i>SR</i>,8a<i>SR</i>)-6-Oxoperhydronaphthalene-2-carboxylic acid
• Authors of publication: Efthimiopoulos, Georgia; Davison, Mark; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o168
• a: 5.3568 ± 0.0001 Å
• b: 22.3758 ± 0.0002 Å
• c: 8.3376 ± 0.0001 Å
• α: 90°
• β: 99.593 ± 0.001°
• γ: 90°
• Cell volume: 985.39 ± 0.02 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes