Information card for entry 4024618

Structure parameters

• Formula: C31 H40 I N3 O5
• Calculated formula: C31 H40 I N3 O5
• SMILES: Ic1ccc(C(=O)N2[C@H](C(=O)N[C@@H](C(C(=O)N[C@H](C(=O)OC)CC(C)C)(C)C)Cc3ccccc3)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: 9.8375 ± 0.0013 Å
• b: 10.8487 ± 0.0014 Å
• c: 14.9223 ± 0.0018 Å
• α: 95.264 ± 0.004°
• β: 90.527 ± 0.004°
• γ: 91.967 ± 0.004°
• Cell volume: 1584.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No