Information card for entry 4030984

Structure parameters

• Formula: C14 H17 F3 N2 O2
• Calculated formula: C14 H17 F3 N2 O2
• SMILES: O=C(N(C)C)CN([C@H](c1ccccc1)C)C(=O)C(F)(F)F
• 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: 15.74885 ± 0.00018 Å
• b: 15.74885 ± 0.00018 Å
• c: 11.05787 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2375.2 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No