Information card for entry 2220267

Structure parameters

• Chemical name: (2<i>RS</i>,8a<i>RS</i>)-6-Oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-2- carboxylic acid
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: O=C1C=C2CC[C@H](C[C@H]2CC1)C(=O)O.O=C1C=C2CC[C@@H](C[C@@H]2CC1)C(=O)O
• Title of publication: (2<i>RS</i>,8a<i>RS</i>)-6-Oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• Authors of publication: Efthimiopoulos, Georgia; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2292
• a: 6.2315 ± 0.0011 Å
• b: 9.2296 ± 0.0016 Å
• c: 17.234 ± 0.003 Å
• α: 90°
• β: 93.366 ± 0.003°
• γ: 90°
• Cell volume: 989.5 ± 0.3 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: 0.036
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes