Information card for entry 7158909

Structure parameters

• Formula: C28 H52 N4 O4
• Calculated formula: C28 H52 N4 O4
• SMILES: C1CCCCN1C(=O)CCN(C(C)(C)C)C(=O)CCN(C(C)(C)C)C(=O)CCN(C(C)(C)C)C(=O)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: 12.3196 ± 0.0004 Å
• b: 18.8338 ± 0.0006 Å
• c: 21.4438 ± 0.0008 Å
• α: 67.3 ± 0.003°
• β: 79.441 ± 0.003°
• γ: 89.706 ± 0.002°
• Cell volume: 4500.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No