Information card for entry 4023258

Structure parameters

• Formula: C36 H63 N15 O9
• Calculated formula: C36 H63 N15 O9
• SMILES: C1(=O)NN(CC(=O)NN(C(=O)NCC=C)CC(=O)NN(CC(=O)NN(C(=O)NCC=C)CC(=O)NN(CC(=O)NN(C(=O)NCC=C)C1)CC(C)C)CC(C)C)CC(C)C
• Title of publication: Postsynthetic Modification of C~3~-Symmetric Aza-β^3^-Cyclohexapeptides
• Authors of publication: Philippe Le Grel; Arnaud Salaün; Clémence Mocquet; Barbara Le Grel; Thierry Roisnel; Michel Potel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1306 - 1310
• a: 18.518 ± 0.001 Å
• b: 18.518 ± 0.001 Å
• c: 13.44 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3991.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No