Information card for entry 2016492

Structure parameters

• Chemical name: L-Tryptophanyl-L-serine monohydrate
• Formula: C14 H19 N3 O5
• Calculated formula: C14 H19 N3 O5
• SMILES: O=C(N[C@@H](CO)C(=O)[O-])[C@@H]([NH3+])Cc1c[nH]c2c1cccc2.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: 6.5613 ± 0.0005 Å
• b: 9.1474 ± 0.0007 Å
• c: 12.5052 ± 0.0009 Å
• α: 90°
• β: 101.973 ± 0.001°
• γ: 90°
• Cell volume: 734.22 ± 0.1 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: 0.0449
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes