Information card for entry 4118781

Structure parameters

• Formula: C14 H12 Br F2 N O2 S
• Calculated formula: C14 H12 Br F2 N O2 S
• SMILES: Brc1ccc(cc1)[C@H](O)C([S@](=N)(=O)c1ccccc1)(F)F
• Title of publication: Tuning the Reactivity of Difluoromethyl Sulfoximines from Electrophilic to Nucleophilic: Stereoselective Nucleophilic Difluoromethylation of Aryl Ketones
• Authors of publication: Xiao Shen; Wei Zhang; Chuanfa Ni; Yucheng Gu; Jinbo Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16999 - 17002
• a: 5.9675 ± 0.0012 Å
• b: 10.996 ± 0.002 Å
• c: 22.753 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No