Information card for entry 7159919

Structure parameters

• Formula: C27 H17 F O3 S
• Calculated formula: C27 H17 F O3 S
• SMILES: S(=O)(C1=C(C2(C=CC(=O)C=C2)c2c(cccc2)C1=O)c1ccc(F)cc1)c1ccccc1
• Title of publication: BF₃·Et₂O-assisted synthesis of sulfinylated spiro[5.5]trienones from biaryl ynones.
• Authors of publication: Roy, Barnali; Kuila, Puspendu; Jha, Sangam; Sarkar, Debayan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4292 - 4296
• a: 10.85251 ± 0.00018 Å
• b: 9.76803 ± 0.00017 Å
• c: 20.3019 ± 0.0003 Å
• α: 90°
• β: 99.4241 ± 0.0017°
• γ: 90°
• Cell volume: 2123.11 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0637
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No