Information card for entry 7205611

Structure parameters

• Common name: (2S,3R)-2-Amino-3-hydroxybutyric acid hydrogen peroxide solvate
• Chemical name: (2S,3R)-2-Amino-3-hydroxybutyric acid hydrogen peroxide solvate
• Formula: C4 H11 N O5
• Calculated formula: C4 H11 N O5
• SMILES: OO.[NH3+][C@H](C(=O)[O-])[C@H](O)C
• Title of publication: Crystal structures of natural amino acid perhydrates
• Authors of publication: Prikhodchenko, Petr V.; Medvedev, Alexander G.; Tripol'skaya, Tatiana A.; Churakov, Andrei V.; Wolanov, Yitzhak; Howard, Judith A. K.; Lev, Ovadia
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2399
• a: 6.129 ± 0.003 Å
• b: 6.387 ± 0.003 Å
• c: 17.177 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 672.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No