Information card for entry 7111528

Structure parameters

• Formula: C15 H16 O3 S
• Calculated formula: C15 H16 O3 S
• SMILES: S(=O)(=O)([C@H]([C@H](O)c1ccccc1)C)c1ccccc1
• Title of publication: Dynamic kinetic resolution of β-keto sulfones via asymmetric transfer hydrogenation
• Authors of publication: Ding, Zhenhua; Yang, Jin; Wang, Ting; Shen, Zongxuan; Zhang, Yawen
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 571 - 573
• a: 10.4899 ± 0.0019 Å
• b: 11.433 ± 0.002 Å
• c: 11.813 ± 0.002 Å
• α: 90°
• β: 100.702 ± 0.004°
• γ: 90°
• Cell volume: 1392.1 ± 0.4 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: 0.0655
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104166
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No