Information card for entry 7158869

Structure parameters

• Formula: C22 H25 F O3 S
• Calculated formula: C22 H25 F O3 S
• SMILES: S(=O)(=O)([C@@H]1[C@H]2c3c(OC[C@@](F)(C1)C2)cccc3)c1ccc(cc1)C(C)(C)C.S(=O)(=O)([C@H]1[C@@H]2c3c(OC[C@](F)(C1)C2)cccc3)c1ccc(cc1)C(C)(C)C
• 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: 10.5216 ± 0.0003 Å
• b: 14.9812 ± 0.0004 Å
• c: 15.0603 ± 0.0003 Å
• α: 114.737 ± 0.002°
• β: 100.424 ± 0.002°
• γ: 104.503 ± 0.002°
• Cell volume: 1974.08 ± 0.11 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: 0.0626
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No