Information card for entry 1502188

Structure parameters

• Formula: C21 H22 O2 S
• Calculated formula: C21 H22 O2 S
• SMILES: S(=O)(c1ccc(cc1)C)[C@H]1[C@@H]2CC[C@H]1C=C2c1ccc(OC)cc1
• Title of publication: Sulfoxide-alkene hybrids: a new class of chiral ligands for the Hayashi-Miyaura reaction.
• Authors of publication: Thaler, Tobias; Guo, Li-Na; Steib, Andreas K.; Raducan, Mihai; Karaghiosoff, Konstantin; Mayer, Peter; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3182 - 3185
• a: 6.423 ± 0.0004 Å
• b: 7.4429 ± 0.0005 Å
• c: 17.9557 ± 0.0012 Å
• α: 90°
• β: 90.051 ± 0.006°
• γ: 90°
• Cell volume: 858.39 ± 0.1 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: 0.0516
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No