Information card for entry 4132005

Structure parameters

• Common name: XC4
• Formula: C32 H25 Cl2 F N O3 P Pd S
• Calculated formula: C32 H25 Cl2 F N O3 P Pd S
• Title of publication: Pd-Catalyzed, ortho C-H Methylation and Fluorination of Benzaldehydes Using Orthanilic Acids as Transient Directing Groups.
• Authors of publication: Chen, Xiao-Yang; Sorensen, Erik J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 2789 - 2792
• a: 12.7112 ± 0.0005 Å
• b: 14.8397 ± 0.0006 Å
• c: 15.9385 ± 0.0006 Å
• α: 90°
• β: 98.6077 ± 0.0013°
• γ: 90°
• Cell volume: 2972.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No