Information card for entry 7155647

Structure parameters

• Chemical name: 2-fluoro-2-(phenylsulfonyl)thietane 1,1-dioxide
• Formula: C9 H9 F O4 S2
• Calculated formula: C9 H9 F O4 S2
• SMILES: S1(=O)(=O)C(S(=O)(=O)c2ccccc2)(F)CC1
• Title of publication: A Greener and Efficient Access to Substituted Four- and Six-membered Sulfur-bearing Heterocycles
• Authors of publication: Parisi, Giovanna; Degennaro, Leonardo; Carlucci, Claudia; de Candia, Modesto; Mastrorilli, Pietro; Roller, Alexander; Holzer, Wolfgang; Altomare, Cosimo Damiano; Pace, Vittorio; Luisi, Renzo
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.7355 ± 0.0006 Å
• b: 9.6324 ± 0.0004 Å
• c: 9.0837 ± 0.0004 Å
• α: 90°
• β: 102.202 ± 0.001°
• γ: 90°
• Cell volume: 1089.15 ± 0.08 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0345
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No