Information card for entry 4030554

Structure parameters

• Formula: C16 H18 O S
• Calculated formula: C16 H18 O S
• SMILES: C(C(C)C)S(c1ccc(cc1)c1ccccc1)=O
• Title of publication: Symmetric Diarylsulfoxides as Asymmetric Sulfinylating Reagents for Dialkylmagnesium Compounds.
• Authors of publication: Ruppenthal, Simon; Brückner, Reinhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 897
• a: 11.4665 ± 0.0007 Å
• b: 7.6859 ± 0.0003 Å
• c: 16.067 ± 0.0011 Å
• α: 90°
• β: 104.046 ± 0.003°
• γ: 90°
• Cell volume: 1373.65 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No