Information card for entry 1520713

Structure parameters

• Chemical name: compound 4d and DNP adduct
• Formula: C25 H24 N4 O4
• Calculated formula: C25 H24 N4 O4
• Title of publication: Palladium-catalyzed direct β-arylation of ketones with diaryliodonium salts: a stoichiometric heavy metal-free and user-friendly approach
• Authors of publication: Huang, Zhongxing; Sam, Quynh P.; Dong, Guangbin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5491
• a: 20.3743 ± 0.001 Å
• b: 5.7348 ± 0.0004 Å
• c: 19.2424 ± 0.0015 Å
• α: 90°
• β: 102.342 ± 0.006°
• γ: 90°
• Cell volume: 2196.4 ± 0.3 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: 0.05
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No