Information card for entry 2012606

Structure parameters

• Chemical name: 2-cis-3-trans-3-Ethyl-2,6,6-trimethyl-4-oxocyclohexanecarboxylic acid
• Formula: C12 H20 O3
• Calculated formula: C12 H20 O3
• SMILES: O=C(O)[C@H]1[C@H]([C@@H](C(=O)CC1(C)C)CC)C
• Title of publication: <i>trans</i>-3-Ethyl-<i>cis</i>-2,6,6-trimethyl-4-oxocyclohexanecarboxylic acid: an intermediate in the synthesis of a highly potent estrogen
• Authors of publication: Xie, Songwen; Hou, Yuqing; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o159 - o161
• a: 13.716 ± 0.003 Å
• b: 14.103 ± 0.003 Å
• c: 6.214 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes