Information card for entry 4102804

Structure parameters

• Formula: C11 H19 N O5
• Calculated formula: C11 H19 N O5
• SMILES: O=C(OC(C)(C)C)N1[C@@H](C[C@H](OC)C1)C(=O)O
• Title of publication: The Aberrance of the 4S Diastereomer of 4-Hydroxyproline
• Authors of publication: Matthew D. Shoulders; Frank W. Kotch; Amit Choudhary; Ilia A. Guzei; Ronald T. Raines
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10857 - 10865
• a: 6.377 ± 0.0016 Å
• b: 9.552 ± 0.002 Å
• c: 10.158 ± 0.003 Å
• α: 90°
• β: 90.19 ± 0.003°
• γ: 90°
• Cell volume: 618.8 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No