Information card for entry 7205612

Structure parameters

• Common name: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid hydrogen peroxide disolvate
• Chemical name: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid hydrogen peroxide disolvate
• Formula: C9 H15 N O7
• Calculated formula: C9 H15 N O7
• SMILES: OO.OO.[NH3+][C@H](C(=O)[O-])Cc1ccc(O)cc1
• 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: 8.7005 ± 0.0019 Å
• b: 5.9331 ± 0.0013 Å
• c: 10.929 ± 0.002 Å
• α: 90°
• β: 94.65 ± 0.004°
• γ: 90°
• Cell volume: 562.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No