Information card for entry 4106002

Structure parameters

• Formula: C16 H19 N3 O9
• Calculated formula: C16 H19 N3 O9
• SMILES: O(C(=O)C(C(=O)OC)[C@@H]([C@H](NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)C)C
• Title of publication: Catalytic Asymmetric Ring-Opening of meso-Aziridines with Malonates under Heterodinuclear Rare Earth Metal Schiff Base Catalysis
• Authors of publication: Yingjie Xu; Luqing Lin; Motomu Kanai; Shigeki Matsunaga; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5791 - 5793
• a: 7.12514 ± 0.00013 Å
• b: 8.22811 ± 0.00015 Å
• c: 30.7815 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.61 ± 0.06 ų
• Cell temperature: 118.1 K
• Ambient diffraction temperature: 118.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No