Information card for entry 4021925

Structure parameters

• Formula: C35 H47 N5 O6
• Calculated formula: C35 H47 N5 O6
• SMILES: O=C1N2[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC[C@H]1Cc1ccccc1)Cc1ccccc1)CCCCNC(=O)OC(C)(C)C)CCC2
• Title of publication: β^2^-Amino Acids in the Design of Conformationally Homogeneous cyclo-Peptide Scaffolds
• Authors of publication: Anna S. Norgren; Frank Büttner; Samran Prabpai; Palangpon Kongsaeree; Per I. Arvidsson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6814 - 6821
• a: 19.6992 ± 0.0013 Å
• b: 29.454 ± 0.002 Å
• c: 6.1556 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3571.6 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.3076
• Weighted residual factors for all reflections included in the refinement: 0.3416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No