Information card for entry 1511969

Structure parameters

• Formula: C21 H32 N2 O4
• Calculated formula: C21 H32 N2 O4
• SMILES: O=C(N(C(C)(C)C)CC(=O)N(C(C)(C)C)CC(=O)OCc1ccccc1)C
• Title of publication: Thetert-Butyl Side Chain: A Powerful Means to Lock Peptoid Amide Bonds in the Cis Conformation
• Authors of publication: Roy, O.; Caumes, C.; Esvan, Y.; Didierjean, C.; Faure, S.; Taillefumier, C.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2246
• a: 8.6457 ± 0.0002 Å
• b: 21.8252 ± 0.0004 Å
• c: 11.2484 ± 0.0002 Å
• α: 90°
• β: 90.654 ± 0.002°
• γ: 90°
• Cell volume: 2122.37 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54018 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No