Information card for entry 2218793

Structure parameters

• Chemical name: 2,2,2-Trimethyl-<i>N</i>-(4-methylphenylsulfonyl)acetamide
• Formula: C12 H17 N O3 S
• Calculated formula: C12 H17 N O3 S
• SMILES: Cc1ccc(cc1)S(NC(C(C)(C)C)=O)(=O)=O
• Title of publication: 2,2,2-Trimethyl-<i>N</i>-(4-methylphenylsulfonyl)acetamide
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Sowmya, B. P.; Nirmala, P. G.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1274
• a: 6.695 ± 0.001 Å
• b: 8.953 ± 0.002 Å
• c: 12.04 ± 0.002 Å
• α: 80.21 ± 0.01°
• β: 78.51 ± 0.01°
• γ: 88.98 ± 0.01°
• Cell volume: 696.8 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes