Information card for entry 4113719

Structure parameters

• Common name: Boc-Aib-Ala-Phe-Aib-Phe-Ala-Val-Aib-OMe
• Chemical name: t-Butoxycarbonyl-(alpha-aminoisobutyryl)-alanyl-phenylalanyl- (alpha-aminoisobutyryl)-phenylalanyl-alanyl-valyl-(alpha-aminoisobutyryl)- methyl ester tetrahydrate
• Formula: C47 H70 N8 O13
• Calculated formula: C47 H70 N8 O13
• SMILES: CC(C)(C)OC(=O)NC(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)C(C)C)C)Cc1ccccc1)(C)C)Cc1ccccc1)C)(C)C.O.O
• 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: 10.802 ± 0.003 Å
• b: 16.361 ± 0.005 Å
• c: 17.853 ± 0.006 Å
• α: 116.405 ± 0.005°
• β: 95.535 ± 0.007°
• γ: 93.164 ± 0.006°
• Cell volume: 2795.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2345
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No