Information card for entry 4023642

Structure parameters

• Common name: Boc-Aib-Gpn-Aib-OMe
• Formula: C23 H41 N3 O6
• Calculated formula: C23 H41 N3 O6
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NCC1(CC(=O)NC(C(=O)OC)(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: 16.8922 ± 0.0007 Å
• b: 16.4361 ± 0.0006 Å
• c: 18.9899 ± 0.0007 Å
• α: 90°
• β: 92.128 ± 0.001°
• γ: 90°
• Cell volume: 5268.8 ± 0.3 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: 0.1817
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No