Information card for entry 2016493

Structure parameters

• Chemical name: L-tyrosyl-L-tryptophane monohydrate
• Formula: C20 H23 N3 O5
• Calculated formula: C20 H23 N3 O5
• SMILES: Oc1ccc(C[C@H]([NH3+])C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)[O-])cc1.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: 5.7309 ± 0.0003 Å
• b: 8.196 ± 0.0004 Å
• c: 19.0952 ± 0.0009 Å
• α: 90°
• β: 91.694 ± 0.001°
• γ: 90°
• Cell volume: 896.52 ± 0.08 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: 0.0346
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes