Information card for entry 2010197

Structure parameters

• Common name: 3-Bromo-2-oxopropyltosylate
• Chemical name: 3-Bromo-2-oxopropyl-p-toluenesulfonate
• Formula: C10 H11 Br O4 S
• Calculated formula: C10 H11 Br O4 S
• SMILES: BrCC(=O)COS(=O)(=O)c1ccc(cc1)C
• Title of publication: 3-Chloro- and 3-bromo-2-oxopropyl-<i>p</i>-toluenesulfonate
• Authors of publication: Howard, Judith A.K.; Batsanov, Andrei S.; O'Hagan, David; White, Jeffrey
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1825 - 1828
• a: 11.002 ± 0.002 Å
• b: 5.16 ± 0.002 Å
• c: 22.49 ± 0.003 Å
• α: 90°
• β: 110.48 ± 0.03°
• γ: 90°
• Cell volume: 1196.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1236
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.0877
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No