Information card for entry 4102803

Structure parameters

• Formula: C8 H13 N O4
• Calculated formula: C8 H13 N O4
• SMILES: O(C(=O)[C@H]1N(C[C@@H](O)C1)C(=O)C)C
• 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: 7.5448 ± 0.0002 Å
• b: 10.5798 ± 0.0004 Å
• c: 11.1164 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 887.34 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No