Information card for entry 2009082

Structure parameters

• Common name: (+)-cis-Pinonic Acid
• Chemical name: (1S,3S)-(+)-cis-3-acetyl-2,2-dimethylcyclobutaneacetic acid
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• Title of publication: (+)-<i>cis</i>-Pinonic acid: catemeric hydrogen bonding in a non-racemic ε-keto acid
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1908 - 1911
• a: 6.625 ± 0.001 Å
• b: 11.476 ± 0.001 Å
• c: 7.127 ± 0.001 Å
• α: 90°
• β: 105.03 ± 0.01°
• γ: 90°
• Cell volume: 523.32 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No