Information card for entry 4105152

Structure parameters

• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: O(C(=O)[C@@]1(NC(=O)NC1=O)c1ccccc1)CC
• Title of publication: Managing Highly Coordinative Substrates in Asymmetric Catalysis: A Catalytic Asymmetric Amination with a Lanthanum-Based Ternary Catalyst
• Authors of publication: Tomoyuki Mashiko; Naoya Kumagai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14990 - 14999
• a: 5.72385 ± 0.0001 Å
• b: 14.0831 ± 0.0003 Å
• c: 14.9468 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.85 ± 0.04 ų
• Cell temperature: 93.1 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: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No