Information card for entry 4120164

Structure parameters

• Formula: C19 H18 O3 S
• Calculated formula: C19 H18 O3 S
• Title of publication: Construction of Vicinal Tertiary and All-Carbon Quaternary Stereocenters via Ir-Catalyzed Regio-, Diastereo-, and Enantioselective Allylic Alkylation and Applications in Sequential Pd Catalysis
• Authors of publication: Wen-Bo Liu; Corey M. Reeves; Scott C. Virgil; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10626 - 10629
• a: 8.4853 ± 0.0003 Å
• b: 10.8613 ± 0.0004 Å
• c: 17.6979 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.06 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes