Information card for entry 4117873

Structure parameters

• Formula: C17 H23 N O6 S
• Calculated formula: C17 H23 N O6 S
• SMILES: CCOC(=O)C1(C(=O)OCC)C(CC)N1S(=O)(=O)c1ccc(C)cc1
• Title of publication: Copper(II) Triflate Catalyzed Amination and Aziridination of 2-Alkyl Substituted 1,3-Dicarbonyl Compounds
• Authors of publication: Thi My Uyen Ton; Ciputra Tejo; Diane Ling Ying Tiong; Philip Wai Hong Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7344 - 7350
• a: 11.2244 ± 0.0007 Å
• b: 18.4977 ± 0.001 Å
• c: 8.8492 ± 0.0006 Å
• α: 90°
• β: 90.851 ± 0.002°
• γ: 90°
• Cell volume: 1837.1 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No