Information card for entry 4024613

Structure parameters

• Formula: C28 H30 N2 O4
• Calculated formula: C28 H30 N2 O4
• SMILES: O=C(OC)[C@@H](NC(=O)C([C@H](NC(=O)c1ccccc1)c1ccccc1)(C)C)Cc1ccccc1
• Title of publication: Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids. Preparation of α,β-Peptide Derivatives
• Authors of publication: Carlos Saavedra; Rosendo Hernández; Alicia Boto; Eleuterio Álvarez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4655 - 4665
• a: 9.8874 ± 0.0016 Å
• b: 14.583 ± 0.003 Å
• c: 17.664 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2546.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No