Information card for entry 7221675

Structure parameters

• Common name: (2R,3R,5R,6R)-3-hydroxy-2,5,6-triphenylcyclohexanone
• Formula: C24 H22 O2
• Calculated formula: C24 H22 O2
• SMILES: [C@H]1(O)[C@H](C(=O)[C@H]([C@@H](C1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The Organocatalyzed Domino Michael-Aldol Reaction Revisited. Synthesis of Enantioenriched 3-Hydroxycyclohexanone Derivatives by Reaction of Enals with α,α´-Diaryl-substituted Acetone.
• Authors of publication: Pedrosa, Rafael; Adres, Jose M.; Guevara-Pulido, James O. Oswaldo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.982 ± 0.0003 Å
• b: 12.321 ± 0.0004 Å
• c: 24.7101 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1821.24 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1011
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No