Information card for entry 4024607

Structure parameters

• Formula: C29 H32 N2 O4
• Calculated formula: C29 H32 N2 O4
• SMILES: O=C(OC)C([C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)(C)C
• 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: 15.304 ± 0.002 Å
• b: 5.7408 ± 0.0007 Å
• c: 15.6163 ± 0.0019 Å
• α: 90°
• β: 108.412 ± 0.001°
• γ: 90°
• Cell volume: 1301.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No