Information card for entry 2205853

Structure parameters

• Chemical name: 1-(4-bromophenyl)-2-(2-propenylsulfonyl)ethanone
• Formula: C11 H11 Br O3 S
• Calculated formula: C11 H11 Br O3 S
• SMILES: Brc1ccc(C(=O)CS(=O)(=O)CC=C)cc1
• Title of publication: 1-(4-Bromophenyl)-2-(2-propenylsulfonyl)ethanone
• Authors of publication: David J. Young; Malcolm D. King; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1668 - o1669
• a: 5.2868 ± 0.0013 Å
• b: 8.5968 ± 0.0011 Å
• c: 13.878 ± 0.002 Å
• α: 74.39 ± 0.19°
• β: 89.598 ± 0.018°
• γ: 88.87 ± 0.01°
• Cell volume: 607.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes