Information card for entry 1541924

Structure parameters

• Formula: C25 H24 O4 S
• Calculated formula: C25 H24 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@@H]1[C@H](c2cc3c(cc2[C@@H](C1)C)OCO3)c1ccccc1.c1(ccc(cc1)C)S(=O)(=O)[C@H]1[C@@H](c2cc3c(cc2[C@H](C1)C)OCO3)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: 10.8495 ± 0.0005 Å
• b: 9.9471 ± 0.0005 Å
• c: 19.6318 ± 0.001 Å
• α: 90°
• β: 94.688 ± 0.001°
• γ: 90°
• Cell volume: 2111.6 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No