Information card for entry 7113330

Structure parameters

• Chemical name: 6-hydroxy-6,7a-dimethyl-5-phenylhexahydrocyclopenta[b]pyran-7(2H)-one
• Formula: C16 H20 O3
• Calculated formula: C16 H20 O3
• SMILES: O1CCC[C@@H]2[C@H]([C@](O)(C(=O)[C@]12C)C)c1ccccc1.O1CCC[C@H]2[C@@H]([C@@](O)(C(=O)[C@@]12C)C)c1ccccc1
• 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: 22.516 ± 0.0006 Å
• b: 5.6843 ± 0.0002 Å
• c: 21.2628 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2721.38 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No