Information card for entry 7159918

Structure parameters

• Formula: C28 H18 Cl F O3 S
• Calculated formula: C28 H18 Cl F O3 S
• SMILES: S(=O)(c1ccccc1)C1=C(c2ccc(cc2)C)C2(C=C(Cl)C(=O)C=C2)c2c(C1=O)cc(F)cc2
• 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: 20.5567 ± 0.0002 Å
• b: 11.19093 ± 0.00014 Å
• c: 9.50595 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.83 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0452
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No