Information card for entry 4109259

Structure parameters

• Common name: Boc-Ac6c-Gpn-OH
• Formula: C21 H36 N2 O5
• Calculated formula: C21 H36 N2 O5
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)NCC2(CC(=O)O)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: 18.445 ± 0.007 Å
• b: 9.743 ± 0.004 Å
• c: 12.405 ± 0.005 Å
• α: 90°
• β: 98.965 ± 0.007°
• γ: 90°
• Cell volume: 2202.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No