Information card for entry 1553637

Structure parameters

• Formula: C16 H21 N3 O5
• Calculated formula: C16 H21 N3 O5
• SMILES: o1cccc1[C@H](N(O)C(=O)OC(C)(C)C)CC(=O)c1nccn1C
• Title of publication: Enantioselective conjugate addition of hydroxylamines to α,β-unsaturated 2-acyl imidazoles catalyzed by a chiral-at-metal Rh(iii) complex
• Authors of publication: Deng, Tao; Thota, Ganesh Kumar; Li, Yi; Kang, Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 573
• a: 8.4855 ± 0.0004 Å
• b: 15.887 ± 0.0007 Å
• c: 25.5299 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3441.7 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0489
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No