Information card for entry 4513858

Structure parameters

• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: O=C1c2n(c3c(cccc3)c2)CC[C@]1(C)c1cc(OC)ccc1
• Title of publication: Coupling Catalytic Alkene Hydroacylation and α-Arylation: Enantioselective Synthesis of Heterocyclic Ketones with α-Chiral Quaternary Stereocenters
• Authors of publication: Ghosh, Avipsa; Walker, James A.; Ellern, Arkady; Stanley, Levi M.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2673
• a: 7.23695 ± 0.0001 Å
• b: 9.22435 ± 0.00011 Å
• c: 23.1301 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1544.08 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0319
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No