Information card for entry 7156478

Structure parameters

• Formula: C21 H16 O S
• Calculated formula: C21 H16 O S
• Title of publication: Hydroarylation of unsaturated carbon-carbon bonds in cross-conjugated enynones under the action of superacid CF₃SO₃H or acidic zeolite HUSY. Reaction mechanism and DFT study on cationic intermediate species.
• Authors of publication: Aleksandrova, Maiia I.; Lozovskiy, Stanislav V.; Saulnier, Steve; Golovanov, Alexander A.; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7891 - 7902
• a: 7.6982 ± 0.0005 Å
• b: 12.0382 ± 0.0007 Å
• c: 17.5134 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.01 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No