Information card for entry 7212709

Structure parameters

• Common name: L-allo-isoleucine:D-leucine
• Chemical name: (S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid
• Formula: C12 H26 N2 O4
• Calculated formula: C12 H26 N2 O4
• SMILES: [O-]C(=O)[C@@H]([NH3+])[C@H](C)CC.O=C([O-])[C@H]([NH3+])CC(C)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: 5.2357 ± 0.0001 Å
• b: 5.4251 ± 0.0001 Å
• c: 13.5733 ± 0.0002 Å
• α: 87.416 ± 0.001°
• β: 88.994 ± 0.001°
• γ: 69.431 ± 0.001°
• Cell volume: 360.593 ± 0.011 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No