Information card for entry 7158908

Structure parameters

• Formula: C37 H71 N5 O6
• Calculated formula: C37 H71 N5 O6
• SMILES: O=C(N(CCC(=O)N(CCC(=O)N(C(C)(C)C)CCC(=O)N(C(C)(C)C)CCC(=O)OCC)C(C)(C)C)C(C)(C)C)CCNC(C)(C)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: 11.0907 ± 0.0015 Å
• b: 13.7298 ± 0.0018 Å
• c: 14.719 ± 0.002 Å
• α: 93.871 ± 0.007°
• β: 105.927 ± 0.006°
• γ: 106.101 ± 0.006°
• Cell volume: 2045.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No