Information card for entry 2011951

Structure parameters

• Chemical name: L-Phenylalanyl-L-alanine dihydrate
• Formula: C12 H20 N2 O5
• Calculated formula: C12 H20 N2 O5
• SMILES: O=C(N[C@@H](C)C(=O)[O-])[C@@H]([NH3+])Cc1ccccc1.O.O
• Title of publication: <small>L</small>-Phenylalanyl-<small>L</small>-alanine dihydrate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 575 - 576
• a: 7.6541 ± 0.0002 Å
• b: 11.0918 ± 0.0003 Å
• c: 17.599 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.12 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes