Information card for entry 2232505

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-1-(phenylsulfonyl)propan-2-ol
• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• SMILES: OC(CS(=O)(=O)c1ccccc1)(c1ccc(cc1)C)C
• Title of publication: 2-(4-Methylphenyl)-1-(phenylsulfonyl)propan-2-ol
• Authors of publication: Shi, Bao-Jun; Huang, Liang-Zhu; Li, You-Qiang; Si, Chang-Mei; Du, Zhen-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2845
• a: 15.6696 ± 0.0014 Å
• b: 11.7501 ± 0.0011 Å
• c: 15.9042 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2928.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes