Information card for entry 4024608

Structure parameters

• Formula: C22 H31 I N2 O4
• Calculated formula: C22 H31 I N2 O4
• SMILES: Ic1ccc(C(=O)N2[C@H](C(=O)N[C@@H](C(C(=O)OC)(C)C)CC(C)C)CCC2)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: 8.5884 ± 0.0004 Å
• b: 11.5592 ± 0.0006 Å
• c: 11.6674 ± 0.0005 Å
• α: 90°
• β: 92.501 ± 0.001°
• γ: 90°
• Cell volume: 1157.18 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No