Information card for entry 1541928

Structure parameters

• Formula: C34 H44 O5 S
• Calculated formula: C34 H44 O5 S
• SMILES: [C@H]1(CCC(c2cc(c(cc2[C@H]1c1ccc(cc1)OC)OCCCC)OCCCC)(C)C)S(=O)(=O)c1ccccc1.[C@@H]1(CCC(c2cc(c(cc2[C@@H]1c1ccc(cc1)OC)OCCCC)OCCCC)(C)C)S(=O)(=O)c1ccccc1
• 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: 10.3966 ± 0.0008 Å
• b: 11.0245 ± 0.001 Å
• c: 26.053 ± 0.002 Å
• α: 90°
• β: 91.85 ± 0.004°
• γ: 90°
• Cell volume: 2984.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No