Information card for entry 4021831

Structure parameters

• Formula: C54 H60 N12 O6
• Calculated formula: C54 H60 N12 O6
• SMILES: C1(=O)NN(CC(=O)NN(Cc2ccccc2)CC(=O)NN(CC(=O)NN(CC(=O)NN(CC(=O)NN(Cc2ccccc2)C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• 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: 9.8078 ± 0.0003 Å
• b: 11.5104 ± 0.0003 Å
• c: 12.6508 ± 0.0004 Å
• α: 100.932 ± 0.0011°
• β: 109.33 ± 0.0011°
• γ: 98.4297 ± 0.0013°
• Cell volume: 1288.98 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No