Information card for entry 4103170

Structure parameters

• Formula: C50 H79 N5 O9
• Calculated formula: C50 H79 N5 O9
• Title of publication: Crystallographic Characterization of 12-Helical Secondary Structure in β-Peptides Containing Side Chain Groups
• Authors of publication: Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13879 - 13885
• a: 10.446 ± 0.002 Å
• b: 19.955 ± 0.004 Å
• c: 12.161 ± 0.002 Å
• α: 90°
• β: 95.02 ± 0.003°
• γ: 90°
• Cell volume: 2525.2 ± 0.8 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No