Information card for entry 2213542

Structure parameters

• Chemical name: Methyl 4-tolyl sulfone
• Formula: C8 H10 O2 S
• Calculated formula: C8 H10 O2 S
• SMILES: O=S(=O)(c1ccc(cc1)C)C
• Title of publication: Methyl 4-tolyl sulfone
• Authors of publication: Yu-Yuan Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2652 - o2652
• a: 5.7272 ± 0.0002 Å
• b: 7.9162 ± 0.0002 Å
• c: 18.7857 ± 0.0005 Å
• α: 90°
• β: 96.514 ± 0.001°
• γ: 90°
• Cell volume: 846.2 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes