Information card for entry 4129408

Structure parameters

• Formula: C12 H10 F N O2 S
• Calculated formula: C12 H10 F N O2 S
• SMILES: S(=O)(=O)(c1ncccc1)[C@@H](F)c1ccccc1
• Title of publication: Spontaneous resolution of Julia-Kocienski intermediates facilitates phase separation to produce Z- and E-monofluoroalkenes.
• Authors of publication: Zhao, Yanchuan; Jiang, Fanzhou; Hu, Jinbo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 5199 - 5203
• a: 5.7562 ± 0.0012 Å
• b: 10.199 ± 0.002 Å
• c: 19.546 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1147.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No