Information card for entry 2226110

Structure parameters

• Chemical name: 4-(3-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)c1cc(OC)ccc1)C.O=C(O)[C@@H]1[C@H](CC(=C[C@H]1C)c1cc(OC)ccc1)C
• Title of publication: 4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid
• Authors of publication: Xie, Songwen; Nusbaum, Dannette A.; Stein, Holly J.; Pink, Maren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1443
• a: 11.032 ± 0.002 Å
• b: 7.8423 ± 0.0017 Å
• c: 32.14 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.4428 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes