Information card for entry 7132832

Structure parameters

• Formula: C19 H17 F3 N2 O4 S
• Calculated formula: C19 H17 F3 N2 O4 S
• SMILES: S(=O)(=O)(OC1=C[C@@]23N(C(=O)c4n(c5ccccc5c24)C)CC[C@@H]3CC1)C(F)(F)F.S(=O)(=O)(OC1=C[C@]23N(C(=O)c4n(c5ccccc5c24)C)CC[C@H]3CC1)C(F)(F)F
• Title of publication: Total synthesis of (±)-3-demethoxyerythratidinone <i>via</i> Tf₂O-promoted cascade reaction of enaminone.
• Authors of publication: Lou, Mingliang; Liu, Xiaolei; Han, Shoule; Bai, Songlin; Qi, Xiangbing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3842 - 3845
• a: 19.2019 ± 0.0004 Å
• b: 13.9245 ± 0.0003 Å
• c: 28.2926 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7564.8 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No