Information card for entry 4104250

Structure parameters

• Common name: Boc-Gpn-Aib-Gpn-Aib-Gpn-Aib-Gpn-Aib-OMe
• Formula: C58 H100 N8 O11
• Calculated formula: C58 H100 N8 O11
• SMILES: CC(C)(C)OC(=O)NCC1(CC(=O)NC(C(=O)NCC2(CC(=O)NC(C(=O)NCC3(CC(=O)NC(C(=O)NCC4(CC(=O)NC(C(=O)OC)(C)C)CCCCC4)(C)C)CCCCC3)(C)C)CCCCC2)(C)C)CCCCC1
• Title of publication: Expanding the Peptide β-Turn in αγ Hybrid Sequences: 12 Atom Hydrogen Bonded Helical and Hairpin Turns
• Authors of publication: Sunanda Chatterjee; Prema G. Vasudev; Srinivasarao Raghothama; Chandrasekharan Ramakrishnan; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5956 - 5965
• a: 11.9614 ± 0.0007 Å
• b: 18.5134 ± 0.0011 Å
• c: 29.4975 ± 0.0019 Å
• α: 90°
• β: 92.783 ± 0.004°
• γ: 90°
• Cell volume: 6524.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.4058
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.2858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No