Information card for entry 7113328

Structure parameters

• Chemical name: 2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: O=C1[C@](O)([C@@H]([C@H](C1(C)C)c1ccccc1)c1ccccc1)C.O=C1[C@@](O)([C@H]([C@@H](C1(C)C)c1ccccc1)c1ccccc1)C
• Title of publication: ?-Hydroxycyclopentanones via one-pot oxidation of the trimethylaluminum-mediated Nazarov reaction with triplet oxygen
• Authors of publication: Yonghoon Kwon; Owen Scadeng; Robert McDonald; F. G. West
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5558
• a: 6.06 ± 0.0002 Å
• b: 17.8904 ± 0.0007 Å
• c: 15.1129 ± 0.0006 Å
• α: 90°
• β: 96.9109 ± 0.0016°
• γ: 90°
• Cell volume: 1626.57 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No