Information card for entry 4021830

Structure parameters

• Formula: C45 H66 N12 O6
• Calculated formula: C45 H66 N12 O6
• SMILES: N1(NC(=O)CN(NC(=O)CN(NC(=O)CN(NC(=O)CN(NC(=O)CN(NC(=O)C1)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C
• Title of publication: Aza-β^3^-Cyclohexapeptides: Pseudopeptidic Macrocycles with Interesting Conformational and Configurational Properties Slow Pyramidal Nitrogen Inversion in 24-Membered Rings!
• Authors of publication: Philippe Le Grel; Arnaud Salaün; Michel Potel; Barbara Le Grel; Fredéric Lassagne
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5638 - 5645
• a: 6.6934 ± 0.0001 Å
• b: 29.198 ± 0.0005 Å
• c: 26.3649 ± 0.0006 Å
• α: 90°
• β: 96.4756 ± 0.0006°
• γ: 90°
• Cell volume: 5119.72 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No