Information card for entry 4121295

Structure parameters

• Common name: 152-2
• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: O=C1C[C@H](C)C[C@H](C(O)(c2ccccc2)c2ccccc2)C1.O=C1C[C@@H](C)C[C@@H](C(O)(c2ccccc2)c2ccccc2)C1
• Title of publication: Direct β-Functionalization of Cyclic Ketones with Aryl Ketones via the Merger of Photoredox and Organocatalysis
• Authors of publication: Filip R. Petronijević; Manuel Nappi; David W. C. MacMillan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18323 - 18326
• a: 9.318 ± 0.003 Å
• b: 16.115 ± 0.006 Å
• c: 10.684 ± 0.004 Å
• α: 90°
• β: 99.129 ± 0.005°
• γ: 90°
• Cell volume: 1584 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No