Information card for entry 1529264

Structure parameters

• Formula: C23 H23 N O3
• Calculated formula: C23 H23 N O3
• SMILES: O([C@]12O[C@@]2(CC[C@]1(c1cn(c2c1cccc2)C(=O)C)C)c1ccccc1)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: 7.2261 ± 0.0003 Å
• b: 13.4245 ± 0.0005 Å
• c: 18.999 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.03 ± 0.13 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No