Information card for entry 1541920

Structure parameters

• Formula: C25 H31 F O3 S
• Calculated formula: C25 H31 F O3 S
• SMILES: [C@H]1(C[C@H]2C(CCC[C@]2(C)O[C@@H]1c1ccc(cc1)F)(C)C)S(=O)(=O)c1ccc(cc1)C.[C@@H]1(C[C@@H]2C(CCC[C@@]2(C)O[C@H]1c1ccc(cc1)F)(C)C)S(=O)(=O)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: 15.2927 ± 0.0005 Å
• b: 18.9203 ± 0.0005 Å
• c: 22.9664 ± 0.0007 Å
• α: 90°
• β: 90.775 ± 0.001°
• γ: 90°
• Cell volume: 6644.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No