Information card for entry 7112138

Structure parameters

• Formula: C33 H39 N3 O3
• Calculated formula: C33 H39 N3 O3
• SMILES: C1(=O)c2cccc(c2)CN(C(C)C)C(=O)c2cccc(c2)CN(C(C)C)C(=O)c2cccc(c2)CN1C(C)C
• Title of publication: Macrocyclic arylopeptoids ‒ a novel type of cyclic N-alkylated aromatic oligoamides forming nanotubular assemblies
• Authors of publication: Thomas Hjelmgaard; Olivier Roy; Lionel Nauton; Malika El-Ghozzi; Daniel Avignant; Claude Didierjean; Claude Taillefumier; Sophie Faure
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3564
• a: 7.8222 ± 0.0003 Å
• b: 16.1122 ± 0.0006 Å
• c: 27.2257 ± 0.001 Å
• α: 90°
• β: 91.413 ± 0.003°
• γ: 90°
• Cell volume: 3430.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1027
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No