Information card for entry 1501956

Structure parameters

• Formula: C25 H23 Br Cl2 N2 O3
• Calculated formula: C25 H23 Br Cl2 N2 O3
• SMILES: Brc1ccccc1[C@H]1[C@H]([C@@H](c2c(cccc2)N1)CC(=O)c1ccc(cc1)C)N(=O)=O.C(Cl)Cl
• Title of publication: Highly enantioselective synthesis of polysubstituted tetrahydroquinolines via organocatalytic Michael/Aza-Henry tandem reactions.
• Authors of publication: Jia, Zhen-Xin; Luo, Yong-Chun; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 832 - 835
• a: 7.74 ± 0.006 Å
• b: 13.342 ± 0.01 Å
• c: 24.64 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2545 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1635
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No