Information card for entry 7153709

Structure parameters

• Formula: C18 H28 F3 N3 O6
• Calculated formula: C18 H28 F3 N3 O6
• SMILES: O=C(N[C@@H]1CCC=CCC[C@@H]1C(=O)N[C@H](C(=O)OC)C)[C@@H](NC(=O)C(F)(F)F)C.O
• Title of publication: Helical folding of α/β-peptides containing β-amino acids with an eight-membered ring constraint.
• Authors of publication: Lee, Woohyung; Kwon, Sunmi; Kang, Philjae; Guzei, Ilia A.; Choi, Soo Hyuk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2641 - 2644
• a: 17.5956 ± 0.0013 Å
• b: 7.1768 ± 0.0004 Å
• c: 18.6281 ± 0.0012 Å
• α: 90°
• β: 114.02 ± 0.004°
• γ: 90°
• Cell volume: 2148.7 ± 0.3 ų
• Cell temperature: 137.6 K
• Ambient diffraction temperature: 137.6 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No