Information card for entry 2012875

Structure parameters

• Chemical name: 2-(L-alanylamino)-L-butyric acid
• Formula: C7 H14.66 N2 O3.33
• Calculated formula: C7 H14.6667 N2 O3.33333
• SMILES: O=C(N[C@@H](CC)C(=O)[O-])[C@@H]([NH3+])C.O
• Title of publication: <i>N</i>-(<small>L</small>-2-Aminobutyryl)-<small>L</small>-alanine and 2-(<small>L</small>-alanylamino)-<small>L</small>-butyric acid 0.33-hydrate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o533 - o536
• a: 15.4292 ± 0.0005 Å
• b: 5.4602 ± 0.0002 Å
• c: 18.132 ± 0.0006 Å
• α: 90°
• β: 113.505 ± 0.001°
• γ: 90°
• Cell volume: 1400.81 ± 0.08 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes