Information card for entry 2205620

Structure parameters

• Chemical name: L-Phenylalaninium malonate L-phenylalanine
• Formula: C21 H26 N2 O8
• Calculated formula: C21 H26 N2 O8
• SMILES: [O-]C(=O)[C@@H]([NH3+])Cc1ccccc1.O=C(O)[C@@H]([NH3+])Cc1ccccc1.OC(=O)CC(=O)[O-]
• Title of publication: <small>L</small>-Phenylalanine <small>L</small>-phenylalaninium malonate
• Authors of publication: M. Alagar; R. V. Krishnakumar; P. Parimala Devi; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o992 - o994
• a: 14.031 ± 0.003 Å
• b: 5.5082 ± 0.001 Å
• c: 14.601 ± 0.003 Å
• α: 90°
• β: 107.412 ± 0.003°
• γ: 90°
• Cell volume: 1076.7 ± 0.4 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: 0.056
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes