Information card for entry 7205610

Structure parameters

• Common name: (S)-2-Amino-3-phenylpropionic acid hydrogen peroxide solvate hemihydrate
• Chemical name: (S)-2-Amino-3-phenylpropionic acid hydrogen peroxide solvate hemihydrate
• Formula: C9 H14 N O4.5
• Calculated formula: C9 H14 N O4.5
• SMILES: O.C(=O)([C@H](Cc1ccccc1)[NH3+])[O-].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: 10.0268 ± 0.0016 Å
• b: 7.2283 ± 0.0012 Å
• c: 14.15 ± 0.002 Å
• α: 90°
• β: 92.78 ± 0.003°
• γ: 90°
• Cell volume: 1024.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No