Information card for entry 2219671

Structure parameters

• Chemical name: 2,6-Dimethyl-4-<i>m</i>-tolylcyclohex-3-enecarboxylic acid
• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: OC(=O)[C@H]1[C@@H](CC(=C[C@@H]1C)c1cc(ccc1)C)C.OC(=O)[C@@H]1[C@H](CC(=C[C@H]1C)c1cc(ccc1)C)C
• Title of publication: 2,6-Dimethyl-4-<i>m</i>-tolylcyclohex-3-enecarboxylic acid
• Authors of publication: Xie, Songwen; Stein, Holly J.; Pink, Maren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1869
• a: 11.2581 ± 0.001 Å
• b: 8.1055 ± 0.0007 Å
• c: 29.857 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes