Information card for entry 4028697

Structure parameters

• Formula: C18 H15 F3 O2 S
• Calculated formula: C18 H15 F3 O2 S
• SMILES: S1[C@](c2ccccc2)([C@@H]([C@H](O)C1)C(=O)c1ccccc1)C(F)(F)F
• Title of publication: Organocatalytic Cascade Sulfa-Michael/Aldol Reaction of β,β-Disubstituted Enones: Enantioselective Synthesis of Tetrahydrothiophenes with a Trifluoromethylated Quaternary Center
• Authors of publication: Yu Su; Jun-Bing Ling; Shuang Zhang; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11053 - 11058
• a: 8.5555 ± 0.0003 Å
• b: 10.1638 ± 0.0004 Å
• c: 19.309 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.04 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No