Information card for entry 2014976

Structure parameters

• Common name: Ala-Gly-Ala
• Chemical name: L-Alanylglycyl-L-alanine monohydrate
• Formula: C8 H17 N3 O5
• Calculated formula: C8 H17 N3 O5
• SMILES: O=C(NCC(=O)N[C@H](C(=O)[O-])C)[C@@H]([NH3+])C.O
• Title of publication: <small>L</small>-Alanylglycyl-<small>L</small>-alanine monohydrate at 20K
• Authors of publication: Förster, Diana; Messerschmidt, Marc; Luger, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o420 - o421
• a: 10.207 ± 0.006 Å
• b: 4.78 ± 0.003 Å
• c: 11.955 ± 0.007 Å
• α: 90°
• β: 101.39 ± 0.01°
• γ: 90°
• Cell volume: 571.8 ± 0.6 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 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: 0.0276
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes