Information card for entry 2237825

Structure parameters

• Chemical name: Diethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: CCOC(=O)[C@H]1C(=O)C[C@@]([C@H]([C@@H]1c1ccc(cc1)C)C(=O)OCC)(C)O.CCOC(=O)[C@@H]1C(=O)C[C@]([C@@H]([C@H]1c1ccc(cc1)C)C(=O)OCC)(C)O
• Title of publication: (1<i>R</i>*,2<i>R</i>*,3<i>S</i>*,4<i>R</i>*)-Diethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
• Authors of publication: Ismiev, Arif I.; Gadirova, Narmina A.; Hajiyeva, Kushvar E.; Askerov, Rizvan K.; Potekhin, Konstantin A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o734
• a: 5.8062 ± 0.0004 Å
• b: 9.9267 ± 0.0007 Å
• c: 18.4548 ± 0.0013 Å
• α: 103.281 ± 0.002°
• β: 92.49 ± 0.002°
• γ: 104.741 ± 0.002°
• Cell volume: 995.26 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes