Information card for entry 7158871

Structure parameters

• Formula: C13 H16 O4 S
• Calculated formula: C13 H16 O4 S
• SMILES: S(=O)(=O)([C@@H]1[C@H](O)c2c(OCC(=C)C1)cccc2)C.S(=O)(=O)([C@H]1[C@@H](O)c2c(OCC(=C)C1)cccc2)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: 8.1912 ± 0.0003 Å
• b: 6.0583 ± 0.0002 Å
• c: 25.2332 ± 0.0011 Å
• α: 90°
• β: 92.806 ± 0.004°
• γ: 90°
• Cell volume: 1250.69 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No