Information card for entry 2219148

Structure parameters

• Chemical name: 2-Ammonio-3-(4-nitrophenyl)propanoate monohydrate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: O=N(c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1)=O.O
• Title of publication: 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: 8
• Pages of publication: o1446
• a: 6.2349 ± 0.0012 Å
• b: 5.299 ± 0.0011 Å
• c: 15.727 ± 0.003 Å
• α: 90°
• β: 101.4 ± 0.03°
• γ: 90°
• Cell volume: 509.35 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes