Information card for entry 7160554

Structure parameters

• Formula: C32 H28 F2 O4 S
• Calculated formula: C32 H28 F2 O4 S
• Title of publication: Organocatalytic enantioselective α-difluoromethylketone thiolation of β-keto esters using phthalimide-SCF₂COAr.
• Authors of publication: Chang, Wenning; Wang, En; Liang, Junqing; Shao, Xusheng; Xu, Xiaoyong; Yang, Wu-Lin; Li, Zhong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 5747 - 5752
• a: 9.9024 ± 0.0002 Å
• b: 12.6959 ± 0.0002 Å
• c: 10.5735 ± 0.0002 Å
• α: 90°
• β: 97.066 ± 0.001°
• γ: 90°
• Cell volume: 1319.2 ± 0.04 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.031
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No