Information card for entry 7212710

Structure parameters

• Common name: L-norvaline:D-methionine
• Chemical name: S-2-aminopentanoic acid : R-methionine (1:1)
• Formula: C10 H22 N2 O4 S
• Calculated formula: C10 H22 N2 O4 S
• SMILES: [O-]C(=O)[C@@H]([NH3+])CCC.S(CC[C@@H]([NH3+])C(=O)[O-])C
• Title of publication: Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
• Authors of publication: Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 8466 - 8477
• a: 9.8965 ± 0.0001 Å
• b: 4.6963 ± 0.0001 Å
• c: 16.1188 ± 0.0001 Å
• α: 90°
• β: 106.989 ± 0.001°
• γ: 90°
• Cell volume: 716.46 ± 0.018 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No