Information card for entry 4026035

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: N1C(=O)C[C@H]([C@H]1c1ccccc1)O.N1C(=O)C[C@@H]([C@@H]1c1ccccc1)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: 8.553 ± 0.0006 Å
• b: 8.7103 ± 0.0007 Å
• c: 12.809 ± 0.005 Å
• α: 80.9 ± 0.01°
• β: 89.75 ± 0.01°
• γ: 74.15 ± 0.007°
• Cell volume: 905.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No