Information card for entry 2204541

Structure parameters

• Chemical name: Ammonium L-alanyl-L-phenylalaninate
• Formula: C12 H19 N3 O3
• Calculated formula: C12 H19 N3 O3
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](N)C.[NH4+]
• Title of publication: Ammonium <small>L</small>-alanyl-<small>L</small>-phenylalaninate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2065 - o2067
• a: 8.0494 ± 0.0012 Å
• b: 6.4253 ± 0.0009 Å
• c: 12.95 ± 0.002 Å
• α: 90°
• β: 92.248 ± 0.004°
• γ: 90°
• Cell volume: 669.26 ± 0.17 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: 0.0416
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes