Information card for entry 2005170

Structure parameters

• Formula: C8 H16 N2 O3
• Calculated formula: C8 H16 N2 O3
• SMILES: O=C(N[C@@H](C)C(=O)[O-])[C@@H]([NH3+])C(C)C
• Title of publication: <small>L</small>-Valyl-<small>L</small>-alanine
• Authors of publication: Görbitz, C. H.; Gundersen, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1764 - 1767
• a: 14.424 ± 0.004 Å
• b: 14.424 ± 0.004 Å
• c: 9.996 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1801.1 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.2111
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections: 0.1685
• Weighted residual factors for significantly intense reflections: 0.1326
• Goodness-of-fit parameter for all reflections: 0.954
• Goodness-of-fit parameter for significantly intense reflections: 1.257
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No