Information card for entry 1514337

Structure parameters

• Formula: C121 H141 Cl3 N14 O28
• Calculated formula: C121 H141 Cl3 N14 O28
• SMILES: ClC(Cl)Cl.O(c1c(NC(=O)c2cc(OCC(C)C)c(C(=O)Nc3c(OCC(C)C)cc(Nc4c(N(=O)=O)cc(c(Nc5cc(OCC(C)C)c(NC(=O)c6c(OCC(C)C)cc(c(OCC(C)C)c6)C(=O)Nc6cc7c(nc(cc7OCC(C)C)C(=O)Nc7c(OC)cc8nc(cc(OCC(C)C)c8c7)C(=O)OC)cc6OC)cc5)c4)N(=O)=O)cc3)cc2OCC(C)C)cc2c(OCC(C)C)cc(C(=O)Nc3cc4c(nc(cc4OCC(C)C)C(=O)OC)cc3OC)nc2c1)C
• Title of publication: Assessing Stabilization through π-π Interactions in Aromatic Oligoamide β-Sheet Foldamers.
• Authors of publication: Sebaoun, Laure; Kauffmann, Brice; Delclos, Thomas; Maurizot, Victor; Huc, Ivan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2326 - 2329
• a: 14.837 ± 0.003 Å
• b: 18.674 ± 0.004 Å
• c: 25.801 ± 0.005 Å
• α: 76.16 ± 0.03°
• β: 89.61 ± 0.03°
• γ: 72.57 ± 0.03°
• Cell volume: 6606 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.336
• Residual factor for significantly intense reflections: 0.1772
• Weighted residual factors for significantly intense reflections: 0.4005
• Weighted residual factors for all reflections included in the refinement: 0.4761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No