Information card for entry 2014935

Structure parameters

• Common name: L-Valyl-L-serine trihydrate
• Chemical name: 2-(2-ammonio-3-methylbutanamido)-3-hydroxypropanoate trihydrate
• Formula: C8 H22 N2 O7
• Calculated formula: C8 H22 N2 O7
• SMILES: O=C(N[C@@H](CO)C(=O)[O-])[C@@H]([NH3+])C(C)C.O.O.O
• Title of publication: <small>L</small>-Valyl-<small>L</small>-serine trihydrate
• Authors of publication: Johansen, Arne; Midtkandal, Randi; Roggen, Heidi; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o198 - o200
• a: 4.7695 ± 0.0002 Å
• b: 16.1323 ± 0.0005 Å
• c: 8.6789 ± 0.0003 Å
• α: 90°
• β: 103.636 ± 0.001°
• γ: 90°
• Cell volume: 648.96 ± 0.04 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: 0.0351
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes