Information card for entry 2017144

Structure parameters

• Chemical name: L-Phenylalanine–D-methionine (1/1)
• Formula: C14 H22 N2 O4 S
• Calculated formula: C14 H22 N2 O4 S
• SMILES: [O-]C(=O)[C@@H]([NH3+])Cc1ccccc1.S(CC[C@@H]([NH3+])C(=O)[O-])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: 10.11 ± 0.002 Å
• b: 4.7064 ± 0.0009 Å
• c: 16.686 ± 0.003 Å
• α: 90°
• β: 106.663 ± 0.002°
• γ: 90°
• Cell volume: 760.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes