Information card for entry 2226772

Structure parameters

• Chemical name: Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
• Formula: C19 H24 O6
• Calculated formula: C19 H24 O6
• SMILES: O=C(OCC)[C@H]1[C@@](O)(CC(=O)[C@H]([C@@H]1c1ccccc1)C(=O)OCC)C.O=C(OCC)[C@@H]1[C@](O)(CC(=O)[C@@H]([C@H]1c1ccccc1)C(=O)OCC)C
• Title of publication: Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Padaki, Mahesh; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1910
• a: 5.792 ± 0.002 Å
• b: 15.766 ± 0.006 Å
• c: 20.031 ± 0.007 Å
• α: 90°
• β: 98.531 ± 0.01°
• γ: 90°
• Cell volume: 1808.9 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0786
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes