Information card for entry 7032691

Structure parameters

• Formula: C16 H18 O2 S
• Calculated formula: C16 H18 O2 S
• SMILES: C(C(c1ccccc1)O)(C)(C)S(c1ccccc1)=O
• Title of publication: Lithiated sulfoxides: α-sulfinyl functionalized carbanions.
• Authors of publication: Ludwig, Gerd; Rüffer, Tobias; Hoppe, André; Walther, Till; Lang, Heinrich; Ebbinghaus, Stefan G.; Steinborn, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5323 - 5330
• a: 8.9651 ± 0.0006 Å
• b: 11.9261 ± 0.0007 Å
• c: 13.2831 ± 0.0009 Å
• α: 90°
• β: 100.343 ± 0.006°
• γ: 90°
• Cell volume: 1397.13 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No