Information card for entry 1529263

Structure parameters

• Formula: C23 H25 N O2
• Calculated formula: C23 H25 N O2
• SMILES: O(C1=C(CCCC1(c1c[nH]c2c1cc(OC)cc2)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: 7.5352 ± 0.0003 Å
• b: 16.1007 ± 0.0006 Å
• c: 30.3669 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3684.2 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No