Information card for entry 1515259

Structure parameters

• Formula: C53.53 H67.58 N11 O12.86
• Calculated formula: C53.528 H67.584 N11 O12.8618
• SMILES: O=C1N2Cc3nnn(c3)CCCN(CC(=O)N(CC(=O)N(CC(=O)N(C1)c1ccccc1)c1ccccc1)CCOC)C(=O)CN(c1ccccc1)C(=O)CN(c1ccccc1)C(=O)CN(CCOC)C(=O)C2.O.O.OCC
• Title of publication: Twice tied tight: Enforcing conformational order in bicyclic peptoid oligomers
• Authors of publication: Vollrath, Sidonie B. L.; Bräse, Stefan; Kirshenbaum, Kent
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 2726
• a: 10.9563 ± 0.0008 Å
• b: 13.8555 ± 0.001 Å
• c: 19.2 ± 0.0015 Å
• α: 70.922 ± 0.001°
• β: 84.699 ± 0.001°
• γ: 78.582 ± 0.001°
• Cell volume: 2698.8 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No