Information card for entry 4109265

Structure parameters

• Common name: Boc-Gpn-Aib-Gpn-Aib-OMe
• Formula: C32 H56 N4 O7
• Calculated formula: C32 H56 N4 O7
• SMILES: CC(C)(C)OC(=O)NCC1(CC(=O)NC(C(=O)NCC2(CC(=O)NC(C(=O)OC)(C)C)CCCCC2)(C)C)CCCCC1
• 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: 30.027 ± 0.004 Å
• b: 12.1823 ± 0.0018 Å
• c: 20.453 ± 0.003 Å
• α: 90°
• β: 109.256 ± 0.002°
• γ: 90°
• Cell volume: 7063.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No