Information card for entry 2015692

Structure parameters

• Common name: L-Phenylalanine‒4-nitrophenol (1/1)
• Chemical name: (2S)-2-ammonio-3-phenylpropanoate‒4-nitrophenol (1/1)
• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: [O-]C(=O)[C@@H]([NH3+])Cc1ccccc1.Oc1ccc(N(=O)=O)cc1
• Title of publication: <small>L</small>-Phenylalanine‒4-nitrophenol (1/1)
• Authors of publication: Rodrigues, V. H.; Costa, M. M. R. R.; Matos Gomes, E. de; Nogueira, E.; Belslsey, M. S
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o699 - o701
• a: 5.8327 ± 0.0002 Å
• b: 7.0099 ± 0.0009 Å
• c: 17.8751 ± 0.0004 Å
• α: 90°
• β: 94.59 ± 0.1°
• γ: 90°
• Cell volume: 728.51 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes