Information card for entry 1541919

Structure parameters

• Formula: C26 H28 O4 S
• Calculated formula: C26 H28 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@H]1C[C@H](c2c(cc(cc2[C@@H]1c1ccccc1)OC)OC)C.c1(ccc(cc1)C)S(=O)(=O)[C@@H]1C[C@@H](c2c(cc(cc2[C@H]1c1ccccc1)OC)OC)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: 23.259 ± 0.003 Å
• b: 5.6619 ± 0.0004 Å
• c: 17.6922 ± 0.0016 Å
• α: 90°
• β: 112.341 ± 0.004°
• γ: 90°
• Cell volume: 2155 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No