Information card for entry 2215240

Structure parameters

• Chemical name: (RS)-5-ethyl-2,6-dimethyl-4-p-tolyl-3-cyclohexenecarboxylic acid
• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O=C(O)[C@@H]1[C@H](C=C([C@@H]([C@H]1C)CC)c1ccc(cc1)C)C.O=C(O)[C@H]1[C@@H](C=C([C@H]([C@@H]1C)CC)c1ccc(cc1)C)C
• Title of publication: Racemic 5-ethyl-2,6-dimethyl-4-<i>p</i>-tolyl-3-cyclohexenecarboxylic acid: an <i>RS</i> dimer
• 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: 9
• Pages of publication: o3897 - o3897
• a: 16.2786 ± 0.0014 Å
• b: 11.472 ± 0.001 Å
• c: 8.1035 ± 0.0007 Å
• α: 90°
• β: 94.318 ± 0.005°
• γ: 90°
• Cell volume: 1509 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes