Information card for entry 4024606

Structure parameters

• Formula: C20 H29 I N2 O4
• Calculated formula: C20 H29 I N2 O4
• SMILES: Ic1ccc(C(=O)N[C@H](C(=O)N[C@H](C(C(=O)OC)(C)C)CC(C)C)C)cc1
• 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: 12.1051 ± 0.0006 Å
• b: 12.1051 ± 0.0006 Å
• c: 27.288 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3462.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No