Information card for entry 2215585

Structure parameters

• Chemical name: (2RS,4aRS,8aRS)-6-Oxoperhydronaphthalene-2-acetic acid
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: C1[C@@H](CC[C@@H]2CC(=O)CC[C@H]12)CC(=O)O.C1[C@H](CC[C@H]2CC(=O)CC[C@@H]12)CC(=O)O
• Title of publication: (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-6-Oxoperhydronaphthalene-2-acetic acid: catemeric hydrogen bonding in a bicyclic keto acid
• Authors of publication: Desai, Janish; 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: o4009 - o4009
• a: 21.1804 ± 0.0004 Å
• b: 10.1644 ± 0.0002 Å
• c: 11.3208 ± 0.0003 Å
• α: 90°
• β: 113.841 ± 0.002°
• γ: 90°
• Cell volume: 2229.24 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes