Information card for entry 1541921

Structure parameters

• Formula: C18 H19 N O5 S
• Calculated formula: C18 H19 N O5 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H](O[C@@H](C)C1)c1cc(N(=O)=O)ccc1)c1ccc(C)cc1.S(=O)(=O)([C@H]1[C@H](O[C@H](C)C1)c1cc(N(=O)=O)ccc1)c1ccc(C)cc1
• 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: 11.85 ± 0.0015 Å
• b: 10.4794 ± 0.0013 Å
• c: 13.4988 ± 0.0017 Å
• α: 90°
• β: 91.813 ± 0.003°
• γ: 90°
• Cell volume: 1675.5 ± 0.4 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: 0.0484
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No