Information card for entry 7246004

Structure parameters

• Formula: C21 H19 F O5 S
• Calculated formula: C21 H19 F O5 S
• Title of publication: Metal-free hydrosulfonylation of α,β-unsaturated ketones: synthesis and application of γ-keto sulfones
• Authors of publication: Cheng, Xiufang; Wang, Shuo; Wei, Yibo; Wang, Huamin; Lin, Ying-Wu
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 55
• Pages of publication: 35649 - 35654
• a: 17.9808 ± 0.0007 Å
• b: 10.9396 ± 0.0003 Å
• c: 10.3118 ± 0.0004 Å
• α: 90°
• β: 106.198 ± 0.001°
• γ: 90°
• Cell volume: 1947.84 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No