Information card for entry 1518627

Structure parameters

• Formula: C21 H20 Cl N O3
• Calculated formula: C21 H20 Cl N O3
• SMILES: C1(=C(C(=O)CC1c1ccc(cc1)Cl)Nc1ccc(cc1)C)C(=O)OCC
• Title of publication: Base-Promoted Oxidative C-H Functionalization of α-Amino Carbonyl Compounds under Mild Metal-Free Conditions: Using Molecular Oxygen as the Oxidant.
• Authors of publication: Li, Lei; Zhao, Yu-Long; Wang, Qian; Lin, Tao; Liu, Qun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 370 - 373
• a: 15.6314 ± 0.0015 Å
• b: 21.884 ± 0.002 Å
• c: 11.7948 ± 0.0012 Å
• α: 90°
• β: 108.565 ± 0.002°
• γ: 90°
• Cell volume: 3824.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No