Information card for entry 7158873

Structure parameters

• Formula: C18 H17 F O3 S
• Calculated formula: C18 H17 F O3 S
• SMILES: S(=O)(=O)([C@@H]1C[C@]2(Oc3c(cccc3)[C@@H]1C2)C)c1ccc(F)cc1.S(=O)(=O)([C@H]1C[C@@]2(Oc3c(cccc3)[C@H]1C2)C)c1ccc(F)cc1
• Title of publication: BF3·OEt2-Mediated Nucleophilic Fluorocyclization of Sulfonyl 3-Methylene-oxabenzocyclooctan-6-ones. Diastereocontrolled Synthesis of Benzofused Fluorooxabicyclo[4.2.1]nonanes
• Authors of publication: Hsueh, Nai-Chen; Chang, Meng-Yang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.8713 ± 0.0001 Å
• b: 10.4176 ± 0.0003 Å
• c: 11.8932 ± 0.0003 Å
• α: 99.558 ± 0.002°
• β: 105.692 ± 0.002°
• γ: 96.77 ± 0.002°
• Cell volume: 796.27 ± 0.03 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No