Information card for entry 2218922

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenylsulfonyl)-2,2,2-trimethylacetamide
• Formula: C11 H14 Br N O3 S
• Calculated formula: C11 H14 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)NC(=O)C(C)(C)C)cc1
• Title of publication: <i>N</i>-(4-Bromophenylsulfonyl)-2,2,2-trimethylacetamide
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Nirmala, P. G.; Sowmya, B. P.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1389
• a: 6.066 ± 0.001 Å
• b: 10.858 ± 0.001 Å
• c: 11.092 ± 0.002 Å
• α: 68.19 ± 0.01°
• β: 78.66 ± 0.02°
• γ: 88.1 ± 0.02°
• Cell volume: 664.4 ± 0.19 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes