Information card for entry 4135234

Structure parameters

• Formula: C17 H17 Cl O2 S
• Calculated formula: C17 H17 Cl O2 S
• Title of publication: Palladium-Catalyzed Regio- and Enantioselective Hydrosulfonylation of 1,3-Dienes with Sulfinic Acids: Scope, Mechanism, and Origin of Selectivity.
• Authors of publication: Zhang, Qinglong; Dong, Dongfang; Zi, Weiwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 5.5291 ± 0.0002 Å
• b: 9.2918 ± 0.0004 Å
• c: 31.0756 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.52 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 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: 0.0403
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No