Information card for entry 7058972

Structure parameters

• Formula: C34 H46 O4
• Calculated formula: C34 H46 O4
• Title of publication: Ligand's electronegativity controls the sense of enantioselectivity in BIFOP-X palladium-catalyzed allylic alkylations
• Authors of publication: Brüllingen, Eric; Neudörfl, Jörg-Martin; Goldfuss, Bernd
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 15743
• a: 7.7206 ± 0.0015 Å
• b: 11.737 ± 0.002 Å
• c: 16.646 ± 0.003 Å
• α: 90°
• β: 102.16 ± 0.03°
• γ: 90°
• Cell volume: 1474.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No