Information card for entry 4109258

Structure parameters

• Common name: Boc-Ac6c-Gpn-OMe
• Formula: C22 H38 N2 O5
• Calculated formula: C22 H38 N2 O5
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)NCC2(CC(=O)OC)CCCCC2)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: 10.869 ± 0.005 Å
• b: 9.944 ± 0.004 Å
• c: 22.199 ± 0.01 Å
• α: 90°
• β: 90.303 ± 0.007°
• γ: 90°
• Cell volume: 2399.3 ± 1.8 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: 0.0687
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No