Information card for entry 4027672

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: S(=O)(CC(=O)Nc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Switchable Palladium-Catalyst Reaction of Bromomethyl Sulfoxides, CO, and N-Nucleophiles: Aminocarbonylation at Csp3 versus Oxidative Carbonylation of Amines
• Authors of publication: Cristian Mollar; Carmen Ramirez de Arellano; Mercedes Medio-Simón; Gregorio Asensio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9693 - 9701
• a: 7.4864 ± 0.0005 Å
• b: 9.6715 ± 0.0005 Å
• c: 10.1691 ± 0.0004 Å
• α: 90°
• β: 90.966 ± 0.004°
• γ: 90°
• Cell volume: 736.19 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0485
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No