Information card for entry 7159741

Structure parameters

• Formula: C19 H18 F3 N O4 S
• Calculated formula: C19 H18 F3 N O4 S
• SMILES: N(S(=O)(=O)c1ccc(cc1)C)(Cc1ccc2OCOc2c1)/C=C/CC(F)(F)F
• Title of publication: Metal free regio - and stereoselective semireduction of CF₃-substituted <i>N</i>-allenamides.
• Authors of publication: Gommenginger, Clément; Hourtoule, Maxime; Menghini, Marco; Miesch, Laurence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 940 - 944
• a: 9.9278 ± 0.0003 Å
• b: 16.1864 ± 0.0004 Å
• c: 12.2047 ± 0.0003 Å
• α: 90°
• β: 110.377 ± 0.001°
• γ: 90°
• Cell volume: 1838.51 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.107
• 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