Information card for entry 7150102

Structure parameters

• Formula: C76 H123 N9 O20
• Calculated formula: C76 H121 N9 O20
• Title of publication: Beta-turn mimic in tripeptide with Phe(1)-Aib(2) as corner residues and beta-strand structure in an isomeric tripeptide: an X-ray diffraction study.
• Authors of publication: Dutt, Anita; Fröhlich, Roland; Pramanik, Animesh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 661 - 665
• a: 47.011 ± 0.001 Å
• b: 13.325 ± 0.001 Å
• c: 14.106 ± 0.001 Å
• α: 90°
• β: 95.26 ± 0.01°
• γ: 90°
• Cell volume: 8799.1 ± 0.9 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No