Information card for entry 2212869

Structure parameters

• Chemical name: 2,6-Dimethyl-4-oxocyclohexanecarboxylic acid
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O=C(O)C1[C@H](CC(=O)C[C@H]1C)C.O=C(O)C1[C@@H](CC(=O)C[C@@H]1C)C
• Title of publication: 2,6-Dimethyl-4-oxocyclohexanecarboxylic acid: a <i>meso</i> keto acid
• Authors of publication: Xie, Songwen; Kenny, Colin; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1660 - o1662
• a: 5.285 ± 0.0004 Å
• b: 6.9516 ± 0.0006 Å
• c: 12.1889 ± 0.0009 Å
• α: 92.039 ± 0.005°
• β: 93.401 ± 0.005°
• γ: 95.967 ± 0.005°
• Cell volume: 444.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes