Information card for entry 2226250

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid
• Formula: C16 H20 O3
• Calculated formula: C16 H20 O3
• SMILES: O=C(O)[C@@H]1[C@H](CC(=C[C@H]1C)c1ccccc1OC)C.O=C(O)[C@H]1[C@@H](CC(=C[C@@H]1C)c1ccccc1OC)C
• Title of publication: <i>rac</i>-4-(2-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid
• Authors of publication: Xie, Songwen; Fowler, Brian P.; Deyo, Sara M.; Pink, Maren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1516
• a: 14.2283 ± 0.0009 Å
• b: 7.1202 ± 0.0005 Å
• c: 14.9517 ± 0.001 Å
• α: 90°
• β: 106.069 ± 0.002°
• γ: 90°
• Cell volume: 1455.55 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes