Information card for entry 2003098

Structure parameters

• Chemical name: L-Isoleucine:D-Alanine
• Formula: C9 H20 N2 O4
• Calculated formula: C9 H20 N2 O4
• SMILES: [O-]C(=O)[C@@H]([NH3+])[C@@H](C)CC.[O-]C(=O)[C@H]([NH3+])C
• Title of publication: Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 424 - 431
• a: 9.8944 ± 0.0002 Å
• b: 4.7425 ± 0.0001 Å
• c: 12.9045 ± 0.0002 Å
• α: 90°
• β: 93.374 ± 0.001°
• γ: 90°
• Cell volume: 604.48 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.1697
• Weighted residual factors for significantly intense reflections: 0.1548
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No