Information card for entry 1571212

Structure parameters

• Formula: C24 H17 F4 N O
• Calculated formula: C24 H17 F4 N O
• SMILES: Fc1c(C[C@@]2(c3c(OC2)cccc3)C)c(F)c(F)c(n2ccc3ccccc23)c1F
• Title of publication: Palladium/XuPhos-catalyzed enantioselective cascade Heck/intermolecular C(sp²)-H alkylation reaction.
• Authors of publication: Fang, Chao; Wang, Quan-Pu; Xu, Bing; Zhang, Zhan-Ming; Zhang, Junliang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5573 - 5580
• a: 6.4286 ± 0.0001 Å
• b: 8.7411 ± 0.0002 Å
• c: 33.5094 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1882.99 ± 0.06 ų
• Cell temperature: 296.3 ± 0.6 K
• Ambient diffraction temperature: 296.3 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No