Information card for entry 7150101

Structure parameters

• Formula: C25 H39 N3 O6
• Calculated formula: C25 H39 N3 O6
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)OC
• 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: 8.889 ± 0.001 Å
• b: 11.196 ± 0.001 Å
• c: 13.856 ± 0.001 Å
• α: 90°
• β: 92.09 ± 0.01°
• γ: 90°
• Cell volume: 1378 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No