Information card for entry 2016491

Structure parameters

• Chemical name: L-Seryl-L-tyrosine monohydrate
• Formula: C12 H18 N2 O6
• Calculated formula: C12 H18 N2 O6
• SMILES: OC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].O
• Title of publication: The monohydrates of the four polar dipeptides <small>L</small>-seryl-<small>L</small>-asparagine, <small>L</small>-seryl-<small>L</small>-tyrosine, <small>L</small>-tryptophanyl-<small>L</small>-serine and <small>L</small>-tyrosyl-<small>L</small>-tryptophan
• Authors of publication: Görbitz, Carl Henrik; Hartviksen, Lars Male
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o171 - o176
• a: 15.348 ± 0.0009 Å
• b: 17.8805 ± 0.0011 Å
• c: 4.7728 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1309.8 ± 0.14 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes