Information card for entry 2213036

Structure parameters

• Chemical name: (2S*,4aR*,8aS*)-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>S</i>*,4a<i>R</i>*,8a<i>S</i>*)-6-Oxoperhydronaphthalene-2-carboxylic acid: dual hydrogen-bonding modes in a bicyclic ζ-keto acid
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.; Kikolski, Elizabeth M.; Davison, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1949 - o1951
• a: 7.4089 ± 0.0001 Å
• b: 11.3743 ± 0.0002 Å
• c: 12.9478 ± 0.0002 Å
• α: 112.674 ± 0.0006°
• β: 91.9072 ± 0.0006°
• γ: 90.6949 ± 0.0006°
• Cell volume: 1005.87 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes