Information card for entry 2008946

Structure parameters

• Chemical name: L-valine:D-2-aminobutanoic acid
• Formula: C9 H20 N2 O4
• Calculated formula: C9 H20 N2 O4
• SMILES: [O-]C(=O)[C@@H]([NH3+])C(C)C.[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. III. The <small>L</small>-leucine and <small>L</small>-valine series
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1547 - 1555
• a: 9.9562 ± 0.0001 Å
• b: 4.7417 ± 0.0001 Å
• c: 12.7833 ± 0.0001 Å
• α: 90°
• β: 106.843 ± 0.001°
• γ: 90°
• Cell volume: 577.602 ± 0.015 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: 0.045
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No