Information card for entry 4131605

Structure parameters

• Formula: C46 H87 N5 O7
• Calculated formula: C46 H87 N5 O7
• SMILES: O(C(=O)CN(C(=O)CN(C(=O)CN([C@H](C(C)(C)C)C)C(=O)CN(C(=O)CN(C(=O)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)[C@H](C(C)(C)C)C)C(C)(C)C
• Title of publication: Homogeneous and Robust Polyproline Type I Helices from Peptoids with Nonaromatic α-Chiral Side Chains.
• Authors of publication: Roy, Olivier; Dumonteil, Geoffrey; Faure, Sophie; Jouffret, Laurent; Kriznik, Alexandre; Taillefumier, Claude
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 38
• Pages of publication: 13533 - 13540
• a: 12.501 ± 0.0012 Å
• b: 17.5618 ± 0.0016 Å
• c: 24.024 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5274.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No