Information card for entry 2238885

Structure parameters

• Common name: Isovaline monohydrate
• Chemical name: 2-Azaniumyl-2-methylbutanoate monohydrate
• Formula: C5 H13 N O3
• Calculated formula: C5 H13 N O3
• SMILES: [O-]C(=O)[C@@]([NH3+])(C)CC.O
• Title of publication: Isovaline monohydrate
• Authors of publication: Butcher, Ray J.; Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1829 - o1830
• a: 5.9089 ± 0.0005 Å
• b: 10.4444 ± 0.001 Å
• c: 11.9274 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 736.1 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.064
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No