Information card for entry 2013149

Structure parameters

• Common name: 9-oxobicyclo[3.3.1]nonane-3β-carboxylic acid lactol
• Chemical name: 8-hydroxy-9-oxatricyclo[5.3.1.0^3,8^]undecan-10-one'
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: OC12OC(=O)C3C[C@H]1CCC[C@H]2C3
• Title of publication: The epimeric 9-oxobicyclo[3.3.1]nonane-3-carboxylic acids: hydrogen-bonding patterns of the <i>endo</i> acid and the lactol of the <i>exo</i> acid
• Authors of publication: Papadakis, Markos M.; Pavon, Jorge A.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o167 - o170
• a: 7.331 ± 0.004 Å
• b: 9.288 ± 0.007 Å
• c: 12.669 ± 0.007 Å
• α: 90°
• β: 92.64 ± 0.02°
• γ: 90°
• Cell volume: 861.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes