Information card for entry 2006982

Structure parameters

• Common name: Cyclothreonine
• Chemical name: (4S,5R)-4-Amino-5-methyl-3-isoxazolidinone
• Formula: C4 H9 N2 O2.5
• Calculated formula: C4 H9 N2 O2.5
• SMILES: O1[N-]C(=O)[C@H]([C@H]1C)[NH3+].O
• Title of publication: Cyclothreonine at 122K
• Authors of publication: Anthoni, Uffe; Fatum, Tine Muxoll; Flensburg, Claus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 240 - 242
• a: 10.301 ± 0.003 Å
• b: 4.8869 ± 0.0012 Å
• c: 11.51 ± 0.002 Å
• α: 90°
• β: 91.102 ± 0.019°
• γ: 90°
• Cell volume: 579.3 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0663
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No