Information card for entry 2008707

Structure parameters

• Chemical name: L-alloIsoleucine:D-Norleucine
• 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+])CCCC
• Title of publication: Molecular aggregation in selected crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. II. The <small>D</small>-norleucine 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: 7
• Pages of publication: 1105 - 1112
• a: 31.4433 ± 0.0004 Å
• b: 4.7622 ± 0.0001 Å
• c: 9.9363 ± 0.0002 Å
• α: 90°
• β: 100.838 ± 0.0004°
• γ: 90°
• Cell volume: 1461.32 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.098
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No