Information card for entry 7112139

Structure parameters

• Formula: C30 H33 N3 O3
• Calculated formula: C30 H33 N3 O3
• SMILES: O=C1N(Cc2c(C(=O)N(Cc3c(C(=O)N(CC)Cc4c1cccc4)cccc3)CC)cccc2)CC
• 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: 10.0817 ± 0.0005 Å
• b: 11.6133 ± 0.0005 Å
• c: 12.8736 ± 0.0007 Å
• α: 87.427 ± 0.002°
• β: 72.884 ± 0.002°
• γ: 73.85 ± 0.002°
• Cell volume: 1382.54 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No