Information card for entry 4023122

Structure parameters

• Chemical name: 1,1-Dimethylethyl rel-(2S,3R)-3-(2-phenylethyl)-2-aziridinecarboxylate
• Formula: C15 H21 N O2
• Calculated formula: C15 H21 N O2
• SMILES: N1[C@@H]([C@H]1CCc1ccccc1)C(=O)OC(C)(C)C.N1[C@H]([C@@H]1CCc1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Dimerization and Isomerization Reactions of α-Lithiated Terminal Aziridines
• Authors of publication: David M. Hodgson; Philip G. Humphreys; Steven M. Miles; Christopher A. J. Brierley; John G. Ward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10009 - 10021
• a: 10.021 ± 0.01 Å
• b: 5.522 ± 0.003 Å
• c: 26.62 ± 0.03 Å
• α: 90°
• β: 101.39 ± 0.06°
• γ: 90°
• Cell volume: 1444 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No