Information card for entry 4030987

Structure parameters

• Formula: C19 H22 N2 O S
• Calculated formula: C19 H22 N2 O S
• SMILES: S=C(N(C(c1ccccc1)c1ccccc1)CC(=O)N(C)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: 8.6606 ± 0.0003 Å
• b: 8.8909 ± 0.0002 Å
• c: 11.7871 ± 0.0004 Å
• α: 78.273 ± 0.003°
• β: 86.46 ± 0.003°
• γ: 78.272 ± 0.003°
• Cell volume: 869.92 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No