Information card for entry 4030986

Structure parameters

• Formula: C18 H22 N2 O S
• Calculated formula: C18 H22 N2 O S
• SMILES: S=C(C)N(CC(=O)N(C)C)[C@@H](C)c1c2c(ccc1)cccc2
• 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: 9.42849 ± 0.00013 Å
• b: 10.19836 ± 0.00014 Å
• c: 17.3158 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665 ± 0.04 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No