Information card for entry 1541927

Structure parameters

• Formula: C19 H19 F3 O3 S
• Calculated formula: C19 H19 F3 O3 S
• SMILES: S(=O)(=O)([C@H]1[C@H](O[C@@H](C1)C)c1ccc(C(F)(F)F)cc1)c1ccc(cc1)C
• Title of publication: Synthesis of Substituted Tetralins and Benzosuberans via BF3·OEt2-Mediated Formal (4 + 2) and (5 + 2) Stereocontrolled Cycloaddition of 4-Alkenols with Veratrol.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 608 - 611
• a: 5.6186 ± 0.0006 Å
• b: 8.359 ± 0.0008 Å
• c: 37.132 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1743.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No