Information card for entry 1566618

Structure parameters

• Chemical name: PAdSelectPhos
• Formula: C35 H48 N P
• Calculated formula: C35 H48 N P
• SMILES: P(C12CC3CC(C1)CC(C2)C3)(c1c(n(c2c1cccc2)C)C1CCCCC1)C12CC3CC(C1)CC(C2)C3
• Title of publication: Palladium-catalyzed chemoselective direct α-arylation of carbonyl compounds with chloroaryl triflates at the C–Cl site
• Authors of publication: Chen, Zicong; Gu, Changxue; Yuen, On Ying; So, Chau Ming
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.677 ± 0.0008 Å
• b: 11.8045 ± 0.001 Å
• c: 12.4452 ± 0.0009 Å
• α: 96.831 ± 0.006°
• β: 101.037 ± 0.006°
• γ: 111.157 ± 0.007°
• Cell volume: 1405.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No