Information card for entry 2013685

Structure parameters

• Chemical name: L-Alanyl-L-methionine hemihydrate
• Formula: C8 H17 N2 O3.5 S
• Calculated formula: C8 H17 N2 O3.5 S
• SMILES: S(CC[C@H](NC(=O)[C@@H]([NH3+])C)C(=O)[O-])C.O
• Title of publication: Water polymers in <small>L</small>-alanyl-<small>L</small>-methionine hemihydrate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o730 - o732
• a: 5.0809 ± 0.0002 Å
• b: 17.9228 ± 0.0009 Å
• c: 24.5005 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2231.11 ± 0.17 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes