Information card for entry 2009129

Structure parameters

• Common name: (+)-trans-Pinononic acid
• Chemical name: (+)-trans-3-acetyl-2,2-dimethylcyclobutanecarboxylic acid
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O=C([C@@H]1C([C@H](C1)C(=O)O)(C)C)C
• Title of publication: (+)-<i>trans</i>-Pinononic acid: hydrogen-bonding patterns in a non-racemic δ-keto acid
• Authors of publication: Barcon, Alan; Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1899 - 1902
• a: 7.3872 ± 0.0009 Å
• b: 9.6082 ± 0.0013 Å
• c: 7.4972 ± 0.0014 Å
• α: 90°
• β: 115.444 ± 0.01°
• γ: 90°
• Cell volume: 480.52 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.09
• 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