Information card for entry 1572747

Structure parameters

• Formula: C30 H26 Br F3 N O3 P S
• Calculated formula: C30 H26 Br F3 N O3 P S
• Title of publication: Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from N-allenamides via [1,3]-sulfonyl shift at room temperature
• Authors of publication: Guo, Jia-Dong; Alemu Korsaye, Feven; Schutz, Dorian; Ciofini, Ilaria; Miesch, Laurence
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 10.2345 ± 0.0004 Å
• b: 12.0047 ± 0.0004 Å
• c: 13.9944 ± 0.0006 Å
• α: 112.256 ± 0.001°
• β: 111.385 ± 0.002°
• γ: 90.484 ± 0.001°
• Cell volume: 1460.15 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No