Information card for entry 2238877

Structure parameters

• Chemical name: 2-Methylaspartic acid monohydrate
• Formula: C5 H11 N O5
• Calculated formula: C5 H11 N O5
• SMILES: [O-]C(=O)C([NH3+])(C)CC(=O)O.O
• Title of publication: 2-Methylaspartic acid monohydrate
• Authors of publication: Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1856 - o1857
• a: 9.969 ± 0.0006 Å
• b: 12.8677 ± 0.0006 Å
• c: 5.8409 ± 0.0003 Å
• α: 90°
• β: 106.491 ± 0.006°
• γ: 90°
• Cell volume: 718.44 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2704
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No