Information card for entry 2017142

Structure parameters

• Common name: L-Phenylalanine–D-2-aminobutyric acid (1/1)
• Chemical name: L-Phenylalanine–D-2-ammoniobutyrate (1/1)
• Formula: C13 H20 N2 O4
• Calculated formula: C13 H20 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1ccccc1.O=C([O-])[C@H]([NH3+])CC
• Title of publication: Molecular aggregation in selected crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. IV. The <small>L</small>-phenylalanine series
• Authors of publication: Görbitz, Carl Henrik; Rissanen, Kari; Valkonen, Arto; Husabø, Åsmund
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o267 - o272
• a: 4.7869 ± 0.0007 Å
• b: 9.9558 ± 0.0015 Å
• c: 28.423 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes