Information card for entry 7151308

Structure parameters

• Common name: t-butyloxycarbonyl-prolyl-gaba-aminobutyric acid
• Chemical name: t-butyloxycarbonyl-prolyl-gaba-aminobutyric acid
• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: CC(C)(C)OC(=O)N1[C@@H](CCC1)C(=O)NCCCC(=O)O
• Title of publication: Structural studies of model peptides containing ?-, ?- and ?-amino acids
• Authors of publication: Sengupta, Anindita; Aravinda, Subrayashastry; Shamala, Narayanaswamy; Raja, K. Muruga Poopathi; Balaram, Padmanabhan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 22
• Pages of publication: 4214
• a: 9.7591 ± 0.0016 Å
• b: 9.7591 ± 0.0016 Å
• c: 29.158 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2405 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No