Information card for entry 4032849

Structure parameters

• Formula: C15 H16 O3 S
• Calculated formula: C15 H16 O3 S
• SMILES: S(=O)(=O)(C[C@H](O)c1ccccc1)c1ccc(cc1)C
• Title of publication: One-Pot Synthesis of β-Hydroxysulfones and Its Application in the Preparation of Anticancer Drug Bicalutamide.
• Authors of publication: Wang, Yajun; Jiang, Wei; Huo, Congde
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10628 - 10634
• a: 7.3223 ± 0.0013 Å
• b: 5.9112 ± 0.0009 Å
• c: 16.224 ± 0.005 Å
• α: 90°
• β: 93.79 ± 0.02°
• γ: 90°
• Cell volume: 700.7 ± 0.3 ų
• Cell temperature: 291.13 ± 0.1 K
• Ambient diffraction temperature: 291.13 ± 0.1 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: 0.315
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No