Information card for entry 4030991

Structure parameters

• Formula: C19 H19 F3 N2 O S
• Calculated formula: C19 H19 F3 N2 O S
• SMILES: S=C(CN(C(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1)N(C)C
• Title of publication: Effects of thionation and fluorination on cis-trans isomerization in tertiary amides: an investigation of N-alkylglycine (peptoid) rotamers.
• Authors of publication: Engel-Andreasen, Jens; Wich, Kathrine; Laursen, Jonas S.; Harris, Pernille; Olsen, Christian A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5415 - 5427
• a: 9.42268 ± 0.00011 Å
• b: 10.66811 ± 0.00013 Å
• c: 18.2399 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1833.51 ± 0.04 ų
• Cell temperature: 119.97 ± 0.1 K
• Ambient diffraction temperature: 119.97 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No