Information card for entry 2018951

Structure parameters

• Common name: L-prolyl-L-serine
• Chemical name: (<i>S</i>)-3-Hydroxy-2-[(<i>S</i>)-pyrrolidine-2-carboxamido]propanoic acid
• Formula: C8 H16 N2 O5
• Calculated formula: C8 H16 N2 O5
• SMILES: O=C(N[C@@H](CO)C(=O)[O-])[C@H]1[NH2+]CCC1.O
• Title of publication: A water wire in <small>L</small>-prolyl-<small>L</small>-serine monohydrate
• Authors of publication: Görbitz, Carl Henrik; Yadav, Vitthal N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 556 - 559
• a: 5.3101 ± 0.0012 Å
• b: 29.081 ± 0.007 Å
• c: 6.6757 ± 0.0015 Å
• α: 90°
• β: 90.829 ± 0.003°
• γ: 90°
• Cell volume: 1030.8 ± 0.4 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: 0.0591
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes