Information card for entry 4103691

Structure parameters

• Formula: C12 H14 F N O2 S
• Calculated formula: C12 H14 F N O2 S
• SMILES: C1[C@@H](C=CCN1S(=O)(=O)c1ccc(cc1)C)F
• Title of publication: Palladium-Catalyzed Asymmetric Synthesis of Allylic Fluorides
• Authors of publication: Matthew H. Katcher; Abigail G. Doyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17402 - 17404
• a: 6.2641 ± 0.0015 Å
• b: 9.299 ± 0.002 Å
• c: 21.269 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1238.9 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0581
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No