Information card for entry 7205614

Structure parameters

• Common name: (2S,3S)-2-Amino-3-methylpentanoic acid hydrogen peroxide solvate
• Chemical name: (2S,3S)-2-Amino-3-methylpentanoic acid hydrogen peroxide solvate
• Formula: C6 H15 N O4
• Calculated formula: C6 H15 N O4
• SMILES: [O-]C(=O)[C@@H]([NH3+])[C@H](CC)C.OO
• 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: 9.906 ± 0.003 Å
• b: 7.645 ± 0.002 Å
• c: 11.427 ± 0.003 Å
• α: 90°
• β: 98.162 ± 0.004°
• γ: 90°
• Cell volume: 856.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No