Information card for entry 4023639

Structure parameters

• Common name: Boc-Aib-Gpn-Aib-Gpn-NHMe
• Formula: C32 H57 N5 O6
• Calculated formula: C32 H57 N5 O6
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NCC1(CC(=O)NC(C(=O)NCC2(CC(=O)NC)CCCCC2)(C)C)CCCCC1)(C)C
• Title of publication: Multiple Conformational States in Crystals and in Solution in αγ Hybrid Peptides. Fragility of the C~12~ Helix in Short Sequences
• Authors of publication: Sunanda Chatterjee; Prema G. Vasudev; Kuppanna Ananda; Srinivasarao Raghothama; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6595 - 6606
• a: 17.447 ± 0.004 Å
• b: 11.722 ± 0.003 Å
• c: 35.799 ± 0.009 Å
• α: 90°
• β: 96.5 ± 0.005°
• γ: 90°
• Cell volume: 7274 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3658
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No