Information card for entry 4122796

Structure parameters

• Formula: C25 H38 N2 O5
• Calculated formula: C25 H38 N2 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC)[C@@H]1CCCC[C@H]1C(=O)OCc1ccccc1
• Title of publication: A γ-Amino Acid That Favors 12/10-Helical Secondary Structure in α/γ-Peptides.
• Authors of publication: Giuliano, Michael W.; Maynard, Stacy J.; Almeida, Aaron M.; Guo, Li; Guzei, Ilia A.; Spencer, Lara C.; Gellman, Samuel H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 15046 - 15053
• a: 11.815 ± 0.005 Å
• b: 9.296 ± 0.005 Å
• c: 11.952 ± 0.006 Å
• α: 90°
• β: 110.06 ± 0.02°
• γ: 90°
• Cell volume: 1233.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No