Information card for entry 7155650

Structure parameters

• Chemical name: (1,1-dioxido-2,4-thietanediyl)bis{[4-(trifluoromethyl)phenyl]}
• Formula: C19 H12 F6 O4 S
• Calculated formula: C19 H12 F6 O4 S
• SMILES: S1(=O)(=O)[C@@H](C[C@@H]1C(=O)c1ccc(cc1)C(F)(F)F)C(=O)c1ccc(cc1)C(F)(F)F
• 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: 6.9602 ± 0.0006 Å
• b: 31.951 ± 0.003 Å
• c: 8.3374 ± 0.0007 Å
• α: 90°
• β: 103.572 ± 0.004°
• γ: 90°
• Cell volume: 1802.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No