Information card for entry 4514814

Structure parameters

• Formula: C20 H23 N O5
• Calculated formula: C20 H23 N O5
• SMILES: O=C(OC)C(C[C@H](Nc1ccc(OC)cc1)c1ccccc1)C(=O)OC
• Title of publication: Asymmetric Ring-Opening of Donor‒Acceptor Cyclopropanes with Primary Arylamines Catalyzed by a Chiral Heterobimetallic Catalyst
• Authors of publication: Luo, Weiwei; Sun, Zhicheng; Fernando, E. H. Nisala; Nesterov, Vladimir N.; Cundari, Thomas R.; Wang, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8285
• a: 5.78428 ± 0.00003 Å
• b: 12.07053 ± 0.00005 Å
• c: 25.84988 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.82 ± 0.014 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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 all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No