Information card for entry 1529261

Structure parameters

• Formula: C20 H19 N O
• Calculated formula: C20 H19 N O
• SMILES: O=C1[C@](CC[C@H]1c1ccccc1)(c1c[nH]c2c1cccc2)C.O=C1[C@@](CC[C@@H]1c1ccccc1)(c1c[nH]c2c1cccc2)C
• Title of publication: Cooperative benzylic‒oxyallylic stabilized cations: regioselective construction of α-quaternary centers in ketone-derived compounds
• Authors of publication: Dange, Nitin S.; Stepherson, Jacob R.; Ayala, Caitlan E.; Fronczek, Frank R.; Kartika, Rendy
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6312
• a: 25.0795 ± 0.0018 Å
• b: 25.0795 ± 0.0018 Å
• c: 13.9752 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7612.5 ± 1 ų
• Cell temperature: 135 ± 0.5 K
• Ambient diffraction temperature: 135 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No