Information card for entry 4021876

Structure parameters

• Formula: C20 H18 N4 O6
• Calculated formula: C20 H18 N4 O6
• SMILES: C1(=O)c2ccccc2C(=O)N1CC(=O)N[C@H](c1cnccc1)C(=O)NCC(=O)OC
• Title of publication: Investigations of Metal-Coordinated Peptides as Supramolecular Synthons
• Authors of publication: Warren W. Gerhardt; Marcus Weck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6333 - 6341
• a: 4.7602 ± 0.0003 Å
• b: 13.4131 ± 0.0009 Å
• c: 29.517 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1884.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No