Information card for entry 4109261

Structure parameters

• Common name: Boc-betaPhe-Gpn-Phe-OMe
• Formula: C34 H47 N3 O6
• Calculated formula: C34 H47 N3 O6
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)NCC1(CC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCCCC1)Cc1ccccc1
• 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: 9.14 ± 0.006 Å
• b: 15.953 ± 0.01 Å
• c: 22.952 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No