Information card for entry 4030995

Structure parameters

• Formula: C18 H20 F2 N2 O2
• Calculated formula: C18 H20 F2 N2 O2
• SMILES: FC(F)C(=O)N([C@H](c1c2c(ccc1)cccc2)C)CC(=O)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: 7.3111 ± 0.0004 Å
• b: 8.9012 ± 0.0005 Å
• c: 14.1362 ± 0.0008 Å
• α: 72.375 ± 0.005°
• β: 78.013 ± 0.005°
• γ: 74.229 ± 0.005°
• Cell volume: 835.84 ± 0.09 ų
• Cell temperature: 120.3 ± 0.5 K
• Ambient diffraction temperature: 120.3 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No