Information card for entry 2201623

Structure parameters

• Chemical name: 2(S),6(R)-Dimethyl-4-(4-methoxyphenyl)-5(R)-ethyl-3-cyclohexene-1(S)- carboxylic acid
• Formula: C18 H24 O3
• Calculated formula: C18 H24 O3
• SMILES: O=C(O)[C@@H]1[C@H](C=C([C@@H]([C@H]1C)CC)c1ccc(OC)cc1)C.O=C(O)[C@H]1[C@@H](C=C([C@H]([C@@H]1C)CC)c1ccc(OC)cc1)C
• Title of publication: 2(<i>S</i>),6(<i>R</i>)-Dimethyl-4-(4-methoxyphenyl)-5(<i>R</i>)-ethyl-3-cyclohexene-1(<i>S</i>)-carboxylic acid and its enantiomer: potential therapeutic agents for prostate cancer
• Authors of publication: Xie, Songwen; Hou, Yuqing; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1460 - o1462
• a: 15.789 ± 0.004 Å
• b: 11.68 ± 0.005 Å
• c: 8.726 ± 0.0013 Å
• α: 90°
• β: 92.296 ± 0.016°
• γ: 90°
• Cell volume: 1607.9 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.16
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes