Information card for entry 7054867

Structure parameters

• Formula: C12 H12 Cl N2 O3
• Calculated formula: C12 H12 Cl N2 O3
• SMILES: Clc1ccc2c(c1)[C@H]([C@@H](C(=O)N2)CC)CN(=O)=O
• Title of publication: Enantioselective synthesis of functionalized 3,4-disubstituted dihydro-2(1H)-quinolinones via Michael‒hemiaminalization/oxidation reaction
• Authors of publication: Xia, Ai-Bao; Zhang, Xiao-Long; Wang, Tao; Du, Xiao-Hua; Xu, Dan-Qian; Xu, Zhen-Yuan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5088
• a: 11.126 ± 0.009 Å
• b: 8.548 ± 0.007 Å
• c: 13.382 ± 0.01 Å
• α: 90°
• β: 96.17 ± 0.014°
• γ: 90°
• Cell volume: 1265.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No