Information card for entry 4021832

Structure parameters

• Formula: C36 H56 N12 O6
• Calculated formula: C36 H56 N12 O6
• SMILES: C1(=O)NN(CC(=O)NN(CC(C)C)CC(=O)NN(CC(=O)NN(CC(=O)NN(CC(C)C)CC(=O)NN(C1)C)Cc1ccccc1)C)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: 25.344 ± 0.003 Å
• b: 10.264 ± 0.001 Å
• c: 19.173 ± 0.002 Å
• α: 90°
• β: 123.41 ± 0.01°
• γ: 90°
• Cell volume: 4163.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No