Information card for entry 1541925

Structure parameters

• Formula: C25 H32 O3 S
• Calculated formula: C25 H32 O3 S
• SMILES: S(=O)(=O)([C@@H]1C[C@@H]2[C@@](O[C@@H]1c1ccccc1)(CCCC2(C)C)C)c1ccc(C)cc1.S(=O)(=O)([C@H]1C[C@H]2[C@](O[C@H]1c1ccccc1)(CCCC2(C)C)C)c1ccc(C)cc1
• 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: 16.05 ± 0.0008 Å
• b: 11.2326 ± 0.0005 Å
• c: 24.8893 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4487.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No