Information card for entry 2010831

Structure parameters

• Chemical name: N-acetyl-L-threoninate ammonium
• Formula: C6 H14 N2 O4
• Calculated formula: C6 H14 N2 O4
• SMILES: [O-]C(=O)[C@@H](NC(=O)C)[C@H](O)C.[NH4+]
• Title of publication: Ammonium <i>N</i>-acetyl-<small>L</small>-threoninate and methylammonium <i>N</i>-acetyl-<small>L</small>-threoninate
• Authors of publication: Puliti, Raffaella; Mattia, Carlo Andrea
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 496 - 499
• a: 7.025 ± 0.001 Å
• b: 8.0689 ± 0.0004 Å
• c: 16.754 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.68 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No