Information card for entry 4109503

Structure parameters

• Formula: C18 H20 N2 O4
• Calculated formula: C18 H20 N2 O4
• SMILES: [C@H](Cc1ccccc1)(C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)[O-])[NH3+]
• Title of publication: A Solid State 13C NMR, Crystallographic, and Quantum Chemical Investigation of Phenylalanine and Tyrosine Residues in Dipeptides and Proteins
• Authors of publication: Dushyant Mukkamala; Yong Zhang; Eric Oldfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7385 - 7392
• a: 5.4527 ± 0.0009 Å
• b: 12.754 ± 0.002 Å
• c: 23.021 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No