Information card for entry 2010196

Structure parameters

• Common name: 3-chloro-2-oxopropyltosylate
• Chemical name: 3-Chloro-2-oxopropyl-p-toluenesulfonate
• Formula: C10 H11 Cl O4 S
• Calculated formula: C10 H11 Cl O4 S
• SMILES: ClCC(=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: 10.888 ± 0.008 Å
• b: 5.095 ± 0.003 Å
• c: 10.923 ± 0.008 Å
• α: 90°
• β: 111.16 ± 0.05°
• γ: 90°
• Cell volume: 565.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0905
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No