Information card for entry 2008947

Structure parameters

• Chemical name: L-valine:D-2-aminopentanoic acid
• Formula: C10 H22 N2 O4
• Calculated formula: C10 H22 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])C(C)C.O=C([O-])[C@H]([NH3+])CCC
• 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: 27.2288 ± 0.0002 Å
• b: 4.7397 ± 0.0001 Å
• c: 9.9535 ± 0.0001 Å
• α: 90°
• β: 96.091 ± 0.001°
• γ: 90°
• Cell volume: 1277.31 ± 0.03 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: 0.04
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No