Information card for entry 4109260

Structure parameters

• Common name: Boc-Ala-Aib-Gpn-Aib-Ala-OMe
• Formula: C29 H51 N5 O8
• Calculated formula: C29 H51 N5 O8
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NC(C(=O)NCC1(CC(=O)NC(C(=O)N[C@H](C(=O)OC)C)(C)C)CCCCC1)(C)C)C
• Title of publication: Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides Containing the Stereochemically Constrained γ-Amino Acid Residue, Gabapentin
• Authors of publication: Prema G. Vasudev; Kuppanna Ananda; Sunanda Chatterjee; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4039 - 4048
• a: 9.4184 ± 0.0008 Å
• b: 23.1859 ± 0.0019 Å
• c: 15.4165 ± 0.0013 Å
• α: 90°
• β: 90.805 ± 0.005°
• γ: 90°
• Cell volume: 3366.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1201
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No