Information card for entry 7205606

Structure parameters

• Common name: (S)-2-Amino-3-hydroxypropionic acid hydrogen peroxide solvate
• Chemical name: (S)-2-Amino-3-hydroxypropionic acid hydrogen peroxide solvate
• Formula: C3 H9 N O5
• Calculated formula: C3 H9 N O5
• SMILES: OO.[NH3+][C@H](C(=O)[O-])CO
• 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: 4.8616 ± 0.0006 Å
• b: 9.1187 ± 0.0011 Å
• c: 13.2712 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 588.33 ± 0.12 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: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No