Information card for entry 4116610

Structure parameters

• Chemical name: Ac-TOAC-(Aib)2-TOAC-Aib-OtBu dihydrate
• Formula: C38 H71 N7 O11
• Calculated formula: C38 H71 N7 O11
• Title of publication: First Interchain Peptide Interaction Detected by ESR in Fully Synthetic, Template-Assisted, Two-Helix Bundles
• Authors of publication: Alessandra Polese; D. Joe Anderson; Glenn Millhauser; Fernando Formaggio; Marco Crisma; Fernando Marchiori; Claudio Toniolo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11071 - 11078
• a: 10.435 ± 0.002 Å
• b: 20.878 ± 0.003 Å
• c: 24.207 ± 0.003 Å
• α: 68.4 ± 0.1°
• β: 89.1 ± 0.1°
• γ: 82.8 ± 0.1°
• Cell volume: 4862 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No