Information card for entry 7245191

Structure parameters

• Formula: C10 H13 Br O4 S
• Calculated formula: C10 H13 Br O4 S
• Title of publication: Electrochemical multi-component reaction of potassium metabisulfite with alkenes and alcohols enabling synthesis of sulfonate esters
• Authors of publication: Liu, Jiang; Xu, Jingcheng; Mei, Haibo; Han, Jianlin
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 6113 - 6118
• a: 6.7194 ± 0.0006 Å
• b: 7.7474 ± 0.0007 Å
• c: 12.013 ± 0.0011 Å
• α: 88.533 ± 0.007°
• β: 79.948 ± 0.008°
• γ: 87.813 ± 0.007°
• Cell volume: 615.21 ± 0.1 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 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: 0.0601
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No