Information card for entry 4022863

Structure parameters

• Formula: C12 H15 F O2 S
• Calculated formula: C12 H15 F O2 S
• SMILES: S(=O)(c1ccc(F)cc1)[C@@H]1[C@@H](O)CCCC1.S(=O)(c1ccc(F)cc1)[C@H]1[C@H](O)CCCC1
• 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: 7.7348 ± 0.0008 Å
• b: 9.2886 ± 0.001 Å
• c: 16.28 ± 0.0017 Å
• α: 90°
• β: 101.646 ± 0.002°
• γ: 90°
• Cell volume: 1145.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No