Information card for entry 4109262

Structure parameters

• Common name: Boc-betaLeu-Gpn-Val-OMe
• Formula: C27 H49 N3 O6
• Calculated formula: C27 H49 N3 O6
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)NCC1(CC(=O)N[C@H](C(=O)OC)C(C)C)CCCCC1)CC(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: 11.0742 ± 0.0004 Å
• b: 11.0742 ± 0.0004 Å
• c: 25.464 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3122.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No