Information card for entry 2241107

Structure parameters

• Common name: (S)-2-Methylaspardic acid
• Chemical name: (<i>S</i>)-2-Amino-2-methylsuccinic acid
• Formula: C5 H9 N O4
• Calculated formula: C5 H9 N O4
• SMILES: C(=O)([C@@](CC(=O)O)(C)[NH3+])[O-]
• Title of publication: Crystal structure of (<i>S</i>)-2-amino-2-methylsuccinic acid
• Authors of publication: Fujii, Isao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o731 - o732
• a: 8.3398 ± 0.0012 Å
• b: 9.6725 ± 0.001 Å
• c: 8.0671 ± 0.001 Å
• α: 90°
• β: 95.175 ± 0.005°
• γ: 90°
• Cell volume: 648.09 ± 0.14 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes