Information card for entry 4022864

Structure parameters

• Formula: C9 H10 Cl F O2 S
• Calculated formula: C9 H10 Cl F O2 S
• SMILES: ClCC(O)CS(=O)c1ccc(F)cc1
• Title of publication: A General and Efficient Method for the Selective Synthesis of β-Hydroxy Sulfides and β-Hydroxy Sulfoxides Catalyzed by Gallium(III) Triflate
• Authors of publication: Weike Su; Jiuxi Chen; Huayue Wu; Can Jin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4524 - 4527
• a: 5.76 ± 0.0013 Å
• b: 7.7918 ± 0.0018 Å
• c: 12.005 ± 0.003 Å
• α: 75.975 ± 0.004°
• β: 89.036 ± 0.004°
• γ: 87.63 ± 0.004°
• Cell volume: 522.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No