Information card for entry 2017147

Structure parameters

• Chemical name: L-Phenylalanine–D-alloisoleucine (1/1)
• Formula: C15 H24 N2 O4
• Calculated formula: C15 H24 N2 O4
• SMILES: [O-]C(=O)[C@@H]([NH3+])Cc1ccccc1.O=C([O-])[C@H]([NH3+])[C@H](CC)C
• 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: 5.2436 ± 0.0005 Å
• b: 28.949 ± 0.003 Å
• c: 5.4069 ± 0.0005 Å
• α: 90°
• β: 109.747 ± 0.001°
• γ: 90°
• Cell volume: 772.49 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes