Information card for entry 1572749

Structure parameters

• Formula: C29 H28 N O3 P S
• Calculated formula: C29 H28 N O3 P S
• SMILES: C(/S(=O)(=O)c1ccc(cc1)C)(CP(=O)(c1ccccc1)c1ccccc1)=C\NCc1ccccc1
• Title of publication: Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from <i>N</i>-allenamides <i>via</i> [1,3]-sulfonyl shift at room temperature.
• Authors of publication: Guo, Jia-Dong; Korsaye, Feven-Alemu; Schutz, Dorian; Ciofini, Ilaria; Miesch, Laurence
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 17962 - 17970
• a: 11.2161 ± 0.0017 Å
• b: 11.2502 ± 0.0018 Å
• c: 11.6904 ± 0.0018 Å
• α: 89.379 ± 0.005°
• β: 62.804 ± 0.004°
• γ: 74.413 ± 0.005°
• Cell volume: 1253 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No