Information card for entry 2211594

Structure parameters

• Chemical name: 1-(p-Tolylsulfonyl)propan-2-one
• Formula: C10 H12 O3 S
• Calculated formula: C10 H12 O3 S
• SMILES: CC(=O)CS(=O)(=O)c1ccc(cc1)C
• Title of publication: 1-(<i>p</i>-Tolylsulfonyl)propan-2-one
• Authors of publication: Billing, David G.; Koning, Charles B. de; Michael, Joseph P.; Yillah, Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5630 - o5631
• a: 14.5381 ± 0.0016 Å
• b: 5.5394 ± 0.0006 Å
• c: 14.6879 ± 0.0016 Å
• α: 90°
• β: 114.998 ± 0.002°
• γ: 90°
• Cell volume: 1072 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes