Information card for entry 1506702

Structure parameters

• Formula: C11 H12 O2 S2
• Calculated formula: C11 H12 O2 S2
• SMILES: S1(C(=Cc2ccccc2)S(=O)CCC1)=O
• Title of publication: Enolate addition to a 2-alkylidene[1,3]dithiane-derived bissulfoxide. A new a(2)-acceptor.
• Authors of publication: Wedel, Tobias; Podlech, Joachim
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 4013 - 4015
• a: 8.4794 ± 0.0003 Å
• b: 6.8463 ± 0.0003 Å
• c: 10.1247 ± 0.0005 Å
• α: 90°
• β: 103.613 ± 0.004°
• γ: 90°
• Cell volume: 571.25 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No