Information card for entry 2234284

Structure parameters

• Chemical name: 1-(4-Methylphenyl)-2-(phenylsulfonyl)ethanone
• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)CC(=O)c1ccc(cc1)C
• Title of publication: 1-(4-Methylphenyl)-2-(phenylsulfonyl)ethanone
• Authors of publication: Abdel-Aziz, Hatem A.; Al-Rashood, Khalid A.; Ghabbour, Hazem A.; Fun, Hoong-Kun; Chia, Tze Shyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1033
• a: 11.5555 ± 0.0012 Å
• b: 10.1981 ± 0.0011 Å
• c: 22.843 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes