Information card for entry 2203749

Structure parameters

• Chemical name: 1-Phenyl-2-(toluene-4-sulfonyl)ethanone
• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: S(=O)(=O)(CC(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: 1-Phenyl-2-(toluene-4-sulfonyl)ethanone
• Authors of publication: Gu, Jian-Ming; Zhang, You-Chu; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1115 - o1116
• a: 15.8077 ± 0.0007 Å
• b: 5.4113 ± 0.0002 Å
• c: 15.894 ± 0.0009 Å
• α: 90°
• β: 95.343 ± 0.002°
• γ: 90°
• Cell volume: 1353.67 ± 0.11 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes