Information card for entry 4113718

Structure parameters

• Common name: Boc-(Val-Ala-Phe-Aib)3-OMe
• Chemical name: t-Butoxycarbonyl-valyl-alanyl-phenylalanyl-(alpha-aminoisobutyryl)-valyl -alanyl-phenylalanyl-(alpha-aminoisobutyryl)-valyl-alanyl-phenylalanyl- (alpha-aminoisobutyryl)-methyl ester
• Formula: C69 H100 N12 O15
• Calculated formula: C69 H69 N12 O15
• 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: 38.779 ± 0.013 Å
• b: 8.839 ± 0.002 Å
• c: 23.369 ± 0.005 Å
• α: 90°
• β: 104.74 ± 0.02°
• γ: 90°
• Cell volume: 7747 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2603
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections: 0.3143
• Weighted residual factors for significantly intense reflections: 0.2091
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.404
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No