Information card for entry 2210595

Structure parameters

• Chemical name: (1R*,4aR*,8aS*)-2-Oxoperhydronaphthalene-1-acetic acid
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: O=C1[C@@H]([C@@H]2[C@@H](CC1)CCCC2)CC(=O)O.O=C1[C@H]([C@H]2[C@H](CC1)CCCC2)CC(=O)O
• Title of publication: (1<i>R</i>*,4a<i>R</i>*,8a<i>S</i>*)-2-Oxoperhydronaphthalene-1-acetic acid: formation of heterogeneous carboxyl dimers in a bicyclic γ-keto acid
• Authors of publication: Thompson, Hugh W.; Kikolski, Elizabeth M.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4342 - o4344
• a: 15.7329 ± 0.0006 Å
• b: 7.8709 ± 0.0003 Å
• c: 18.353 ± 0.0007 Å
• α: 90°
• β: 105.155 ± 0.002°
• γ: 90°
• Cell volume: 2193.65 ± 0.15 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: 0.06
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.139
• 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