Information card for entry 4131514

Structure parameters

• Chemical name: H-D-Pro-Pip-Glu-NH2
• Formula: C18 H27 F3 N4 O7
• Calculated formula: C18 H27 F3 N4 O7
• SMILES: FC(F)(F)C(=O)[O-].O=C(N)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H]2[NH2+]CCC2)CCCC1)CCC(=O)O
• Title of publication: Influence of the Trans/Cis Conformer Ratio on the Stereoselectivity of Peptidic Catalysts.
• Authors of publication: Schnitzer, Tobias; Wennemers, Helma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 43
• Pages of publication: 15356 - 15362
• a: 9.8811 ± 0.001 Å
• b: 14.3028 ± 0.0015 Å
• c: 15.0389 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.4 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No