Information card for entry 7155648

Structure parameters

• Chemical name: 2,6-dibenzyltetrahydro-2H-thiopyran 1,1-dioxide
• Formula: C19 H22 O2 S
• Calculated formula: C19 H22 O2 S
• SMILES: [C@@H]1(CCC[C@H](S1(=O)=O)Cc1ccccc1)Cc1ccccc1
• 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: 17.037 ± 0.001 Å
• b: 10.9283 ± 0.001 Å
• c: 8.8054 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No