Information card for entry 2218388

Structure parameters

• Chemical name: (S)-2-Ammonio-3-(4-nitrophenyl)propanoate monohydrate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1ccc(N(=O)=O)cc1.O
• Title of publication: (<i>S</i>)-2-Ammonio-3-(4-nitrophenyl)propanoate monohydrate
• Authors of publication: Dai, Wei; Fu, Da-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o974
• a: 5.3141 ± 0.0008 Å
• b: 6.2823 ± 0.0007 Å
• c: 30.752 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1026.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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: Yes