Information card for entry 2013148

Structure parameters

• Chemical name: 9-oxobicyclo[3.3.1]nonane-3α-carboxylic acid
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: O=C1[C@H]2CC(C[C@@H]1CCC2)C(=O)O
• 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: 6.617 ± 0.001 Å
• b: 7.316 ± 0.001 Å
• c: 10.421 ± 0.002 Å
• α: 71.47 ± 0.01°
• β: 73.44 ± 0.02°
• γ: 77.29 ± 0.01°
• Cell volume: 453.81 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes