Information card for entry 7158907

Structure parameters

• Formula: C21 H39 N3 O3
• Calculated formula: C21 H39 N3 O3
• SMILES: O=C(N(C(C)(C)C)CCC(=O)N(C(C)(C)C)CCC(=O)N1CCCCC1)C
• Title of publication: Unveiling the conformational landscape of achiral all-cis tert-butyl β-peptoids
• Authors of publication: Angelici, Gaetano; Bhattacharjee, Nicholus; Pypec, Maxime; Jouffret, Laurent; Didierjean, Claude; Jolibois, Franck; Perrin, Lionel; Roy, Olivier; Taillefumier, Claude
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 14.9863 ± 0.0004 Å
• b: 10.2397 ± 0.0002 Å
• c: 29.0026 ± 0.0007 Å
• α: 90°
• β: 99.099 ± 0.002°
• γ: 90°
• Cell volume: 4394.6 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No