Information card for entry 2211767

Structure parameters

• Chemical name: (DL)-2-[(DL)-2-Acetamido-3-phenylpropanamido]-3-phenylpropanoic acid
• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc1ccccc1)Cc1ccccc1
• Title of publication: (<i>S</i>)-2-[(<i>S</i>)-2-Acetamido-3-phenylpropanamido]-3-phenylpropanoic acid
• Authors of publication: Li, Gao-Ning; Li, Jian; Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o372 - o373
• a: 10.185 ± 0.003 Å
• b: 8.633 ± 0.002 Å
• c: 10.427 ± 0.003 Å
• α: 90°
• β: 96.364 ± 0.005°
• γ: 90°
• Cell volume: 911.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes