Information card for entry 7156474

Structure parameters

• Formula: C23 H17 Cl O
• Calculated formula: C23 H17 Cl O
• 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: 6.2318 ± 0.0001 Å
• b: 19.0611 ± 0.0003 Å
• c: 30.5102 ± 0.0004 Å
• α: 90°
• β: 95.174 ± 0.001°
• γ: 90°
• Cell volume: 3609.39 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No