Information card for entry 2003099

Structure parameters

• Chemical name: L-Isoleucine:D-aminobutyric acid
• Formula: C10 H22 N2 O4
• Calculated formula: C10 H22 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])[C@@H](C)CC.O=C([O-])[C@H]([NH3+])CC
• 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: 26.9873 ± 0.0006 Å
• b: 4.7471 ± 0.0001 Å
• c: 9.9652 ± 0.0002 Å
• α: 90°
• β: 94.546 ± 0.001°
• γ: 90°
• Cell volume: 1272.64 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.0995
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No