Information card for entry 4101814

Structure parameters

• Common name: Boc-Pro-Aib-D-Val-Aib-D-Val-OMe
• Chemical name: t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl -D-valyl-alpha-aminoisobutyryl-D-valyl-methyl ester
• Formula: C29 H51 N5 O8.17
• Calculated formula: C29 H51 N5 O8.17
• Title of publication: Hydrophobic Peptide Channels and Encapsulated Water Wires
• Authors of publication: Upadhyayula S. Raghavender; Kantharaju; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1075 - 1086
• a: 24.3645 ± 0.0014 Å
• b: 24.3645 ± 0.0014 Å
• c: 10.4875 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5391.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1936
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No