Information card for entry 4113717

Structure parameters

• Common name: Boc-(Val-Ala-Phe-Aib)2-OMe
• Chemical name: t-Butoxycarbonyl-valyl-alanyl-phenylalanyl-(alpha-aminoisobutyryl)-valyl -alanyl-phenylalanyl-(alpha-aminoisobutyryl)-methyl ester
• Formula: C48 H72 N8 O11
• Calculated formula: C48 H72 N8 O11
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)Cc1ccccc1)C)C(C)C)(C)C)Cc1ccccc1)C)C(C)C
• Title of publication: Aromatic-Aromatic Interactions in Crystal Structures of Helical Peptide Scaffolds Containing Projecting Phenylalanine Residues
• Authors of publication: Subrayashastry Aravinda; Narayanaswamy Shamala; Chittaranjan Das; Arumugam Sriranjini; Isabella L. Karle; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5308 - 5315
• a: 12.446 ± 0.0012 Å
• b: 16.027 ± 0.002 Å
• c: 27.704 ± 0.003 Å
• α: 90 ± 0.01°
• β: 90 ± 0.009°
• γ: 90 ± 0.009°
• Cell volume: 5526.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No