Information card for entry 2010804

Structure parameters

• Chemical name: L-Seryl-L-Alanine
• Formula: C6 H12 N2 O4
• Calculated formula: C6 H12 N2 O4
• SMILES: O=C(N[C@@H](C)C(=O)[O-])[C@@H]([NH3+])CO
• Title of publication: A new {`}hydrogen-bond rule' applied to the structure of <small>L</small>-seryl-<small>L</small>-alanine and pairs of dipeptide retroanalogues
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 500 - 502
• a: 4.8488 ± 0.0001 Å
• b: 14.8294 ± 0.0004 Å
• c: 6.0228 ± 0.0002 Å
• α: 90°
• β: 110.534 ± 0.001°
• γ: 90°
• Cell volume: 405.553 ± 0.019 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes