Information card for entry 2200004

Structure parameters

• Chemical name: L-Phenylalanine benzoic acid solvate
• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O=C([O-])[C@H]([NH3+])Cc1ccccc1.OC(=O)c1ccccc1
• Title of publication: <small>L</small>-Phenylalanine‒benzoic acid (1/1)
• Authors of publication: J. Suresh; R. V. Krishnakumar; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3625 - o3627
• a: 5.419 ± 0.002 Å
• b: 7.438 ± 0.002 Å
• c: 17.814 ± 0.003 Å
• α: 90°
• β: 92.94 ± 0.02°
• γ: 90°
• Cell volume: 717.1 ± 0.3 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: 0.112
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes