Information card for entry 2203711

Structure parameters

• Chemical name: L-Alanyl-L-threonine
• Formula: C7 H14 N2 O4
• Calculated formula: C7 H14 N2 O4
• SMILES: O=C(N[C@@H]([C@H](O)C)C(=O)[O-])[C@@H]([NH3+])C
• Title of publication: <small>L</small>-Alanyl-<small>L</small>-threonine
• Authors of publication: Netland, Kjetil Andreas; Andresen, Kim; Görbitz, Carl Henrik; Dalhus, Bjørn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o951 - o953
• a: 6.0399 ± 0.0001 Å
• b: 9.7642 ± 0.0002 Å
• c: 14.682 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 865.87 ± 0.03 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes