Information card for entry 7058970

Structure parameters

• Formula: C39 H52 N O2 P
• Calculated formula: C39 H52 N O2 P
• 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: 10.6897 ± 0.0004 Å
• b: 15.7992 ± 0.0005 Å
• c: 18.4623 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3118.07 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No