Information card for entry 2213315

Structure parameters

• Chemical name: (2<i>S</i>,4aR,8aS)-6-Oxoperhydronaphthalene-2-acetic acid
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: O=C1C[C@H]2CC[C@@H](C[C@@H]2CC1)CC(=O)O
• Title of publication: (2<i>S</i>,4a<i>R</i>,8a<i>S</i>)-6-Oxoperhydronaphthalene-2-acetic acid: `conglomerate' crystallization and catemeric hydrogen bonding in a bicyclic η-keto acid
• Authors of publication: Dufort, Marisa D.; Desai, Janish; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2753 - o2753
• a: 9.7431 ± 0.0002 Å
• b: 6.0189 ± 0.0002 Å
• c: 9.809 ± 0.0002 Å
• α: 90°
• β: 105.462 ± 0.001°
• γ: 90°
• Cell volume: 554.41 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.091
• 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