Information card for entry 7132833

Structure parameters

• Formula: C18 H17 F3 N2 O4 S
• Calculated formula: C18 H17 F3 N2 O4 S
• 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: 19.421 ± 0.0001 Å
• b: 13.8099 ± 0.0001 Å
• c: 27.8614 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7472.49 ± 0.09 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 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: 0.0559
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No