Information card for entry 4121294

Structure parameters

• Common name: 161-1-B
• Formula: C20 H21 O2
• Calculated formula: C20 H21 O2
• SMILES: O1C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@@]1(O)CC[C@H]2C.O1C(c2ccccc2)(c2ccccc2)[C@H]2C[C@]1(O)CC[C@@H]2C
• 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: 13.45 ± 0.02 Å
• b: 9.9 ± 0.017 Å
• c: 12.67 ± 0.02 Å
• α: 90°
• β: 114.3 ± 0.03°
• γ: 90°
• Cell volume: 1538 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0589
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No