Information card for entry 2008948

Structure parameters

• Chemical name: L-valine:D-methionine
• Formula: C10 H22 N2 O4 S
• Calculated formula: C10 H22 N2 O4 S
• SMILES: [O-]C(=O)[C@@H]([NH3+])C(C)C.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. 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: 28.9379 ± 0.0002 Å
• b: 4.7032 ± 0.0001 Å
• c: 10.0011 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1361.16 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.07
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No