Information card for entry 1541918

Structure parameters

• Formula: C25 H26 O2
• Calculated formula: C25 H26 O2
• SMILES: O(C)c1c(OC)cc2[C@@H]([C@@H](c3ccccc3)C[C@H](c2c1)C)c1ccccc1.O(C)c1c(OC)cc2[C@H]([C@H](c3ccccc3)C[C@@H](c2c1)C)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: 10.2155 ± 0.0013 Å
• b: 18.822 ± 0.002 Å
• c: 10.6623 ± 0.0015 Å
• α: 90°
• β: 110.299 ± 0.003°
• γ: 90°
• Cell volume: 1922.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No