Information card for entry 4106551

Structure parameters

• Formula: C17 H28.5 N2 O2 S
• Calculated formula: C17 H28.5 N2 O2 S
• SMILES: S=C1N[C@H]([C@@H](N2C(=O)C[C@H](OC(C)(C)C)[C@@H]2CC(C)C)C1)C
• Title of publication: Pyrrolinone-Pyrrolidine Oligomers as Universal Peptidomimetics
• Authors of publication: Arjun Raghuraman; Eunhwa Ko; Lisa M. Perez; Thomas R. Ioerger; Kevin Burgess
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12350 - 12353
• a: 9.08 ± 0.003 Å
• b: 6.0442 ± 0.0011 Å
• c: 33.842 ± 0.009 Å
• α: 90°
• β: 95.46 ± 0.02°
• γ: 90°
• Cell volume: 1848.9 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No