Information card for entry 7158870

Structure parameters

• Formula: C16 H22 O3 S
• Calculated formula: C16 H22 O3 S
• 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: 5.5686 ± 0.0002 Å
• b: 9.5682 ± 0.0003 Å
• c: 15.1726 ± 0.0005 Å
• α: 105.346 ± 0.003°
• β: 92.676 ± 0.002°
• γ: 102.631 ± 0.003°
• Cell volume: 756.02 ± 0.05 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No