Information card for entry 2008890

Structure parameters

• Common name: (+)-ketopinic acid
• Chemical name: (+)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: O=C([C@]12CC[C@@H](C2(C)C)CC1=O)O
• Title of publication: (+)- and (±)-ketopinic acid: hydrogen-bonding patterns in a β-keto acid in its enantiomeric and racemic forms and enantiomeric disordering in the racemate
• Authors of publication: Lalancette, Roger A.; Coté, Marie L.; Smith III, William J.; Thompson, Hugh W.; Vanderhoff, Peggy A.; Brunskill, Andrew P. J.; Campana, Charles; Burshtein, Izya; Rose, John P.; (+)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1600 - 1605
• a: 7.363 ± 0.001 Å
• b: 11.299 ± 0.001 Å
• c: 23.502 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1955.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.13
• 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: No