Information card for entry 2202945

Structure parameters

• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: O=C([O-])[C@H]([NH3+])Cc1ccccc1.OC(=O)/C=C/C(=O)O
• Title of publication: <small>L</small>-Phenylalanine fumaric acid
• Authors of publication: M.Alagar; R.V. Krishnakumar; K.Rajagopal; M. Subha Nandhini; S.Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o952 - o954
• a: 5.7016 ± 0.001 Å
• b: 11.4864 ± 0.0015 Å
• c: 11.5542 ± 0.0017 Å
• α: 67.953 ± 0.011°
• β: 81.158 ± 0.013°
• γ: 79.379 ± 0.015°
• Cell volume: 686.37 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes