Information card for entry 4026037

Structure parameters

• Formula: C6 H11 N O2
• Calculated formula: C6 H11 N O2
• SMILES: C1(=O)C[C@H]([C@@H](CC)N1)O.C1(=O)C[C@@H]([C@H](CC)N1)O
• Title of publication: Nucleophilic Ring-Opening of Epoxide and Aziridine Acetates for the Stereodivergent Synthesis of β-Hydroxy and β-Amino γ-Lactams
• Authors of publication: Tula B. Bisol; Adailton J. Bortoluzzi; Marcus M. Sá
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 948 - 962
• a: 4.5474 ± 0.0003 Å
• b: 14.3702 ± 0.0013 Å
• c: 10.3498 ± 0.0017 Å
• α: 90°
• β: 102.456 ± 0.009°
• γ: 90°
• Cell volume: 660.41 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No