Information card for entry 1508894

Structure parameters

• Formula: C30 H54 N6 O12
• Calculated formula: C30 H54 N6 O12
• SMILES: O(CCN1CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC1=O)CCOC)CCOC)CCOC)CCOC)CCOC)C
• Title of publication: Structural effects of proline substitution and metal binding on hexameric cyclic peptoids.
• Authors of publication: Izzo, Irene; Ianniello, Graziella; De Cola, Chiara; Nardone, Brunello; Erra, Loredana; Vaughan, Gavin; Tedesco, Consiglia; De Riccardis, Francesco
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 598 - 601
• a: 8.3584 ± 0.0035 Å
• b: 9.1756 ± 0.0036 Å
• c: 11.6234 ± 0.0042 Å
• α: 99.636 ± 0.006°
• β: 101.488 ± 0.012°
• γ: 104.239 ± 0.013°
• Cell volume: 824.5 ± 0.6 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: 0.0559
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No