Information card for entry 1554564

Structure parameters

• Formula: C16 H18 O2 S
• Calculated formula: C16 H18 O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C[C@H](c1ccccc1)C
• Title of publication: Asymmetric hydrogenation of α,β-unsaturated sulfones by a rhodium/thiourea‒bisphosphine complex
• Authors of publication: Sun, Yongjie; Jiang, Jun; Guo, Xiaochong; Wen, Jialin; Zhang, Xumu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1438
• a: 5.712 ± 0.004 Å
• b: 15.28 ± 0.013 Å
• c: 8.28 ± 0.005 Å
• α: 90°
• β: 104.192 ± 0.015°
• γ: 90°
• Cell volume: 700.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0256
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No