Information card for entry 4121092

Structure parameters

• Formula: C16 H15 F3 I N O2 S
• Calculated formula: C16 H15 F3 I N O2 S
• Title of publication: Pd-Catalyzed Enantioselective C-H Iodination: Asymmetric Synthesis of Chiral Diarylmethylamines
• Authors of publication: Ling Chu; Xiao-Chen Wang; Curtis E. Moore; Arnold L. Rheingold; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16344 - 16347
• a: 15.0973 ± 0.0009 Å
• b: 12.2302 ± 0.0007 Å
• c: 18.9196 ± 0.001 Å
• α: 90°
• β: 90.396 ± 0.002°
• γ: 90°
• Cell volume: 3493.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes