Information card for entry 4087764

Structure parameters

• Formula: C24 H27 O P S
• Calculated formula: C24 H27 O P S
• SMILES: c1ccc(cc1)P(c1c(CSC(C)(C)C)cccc1)c1c(cccc1)OC
• Title of publication: ModularP-Chirogenic Phosphine-Sulfide Ligands: Clear Evidence for Both Electronic Effect andP-Chirality Driving Enantioselectivity in Palladium-Catalyzed Allylations
• Authors of publication: Bayardon, Jérôme; Maronnat, Milène; Langlois, Adam; Rousselin, Yoann; Harvey, Pierre D.; Jugé, Sylvain
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4340
• a: 11.7254 ± 0.0005 Å
• b: 7.1457 ± 0.0003 Å
• c: 14.1714 ± 0.0006 Å
• α: 90°
• β: 113.567 ± 0.002°
• γ: 90°
• Cell volume: 1088.33 ± 0.08 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No