Information card for entry 7118353

Structure parameters

• Formula: C20 H18 Br N2 O2
• Calculated formula: C20 H18 Br N2 O2
• SMILES: Brc1ccc2N3[C@@H](C[C@H](N4CCOC4=O)c2c1)c1ccccc1CC3.Brc1ccc2N3[C@H](C[C@@H](N4CCOC4=O)c2c1)c1ccccc1CC3
• Title of publication: Dual C-H functionalization of N-aryl tetrahydroisoquinolines: a highly diastereoselective synthesis of dibenzo[a,f]quinolizines via visible-light induced oxidation and inverse electron-demand aza-Diels-Alder reaction.
• Authors of publication: Xu, Guo-Qiang; Li, Chen-Guang; Liu, Ming-Qian; Cao, Jian; Luo, Yong-Chun; Xu, Peng-Fei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1190 - 1193
• a: 11.3148 ± 0.001 Å
• b: 7.1192 ± 0.0005 Å
• c: 21.3182 ± 0.0015 Å
• α: 90°
• β: 93.83 ± 0.008°
• γ: 90°
• Cell volume: 1713.4 ± 0.2 ų
• Cell temperature: 293.18 ± 0.1 K
• Ambient diffraction temperature: 293.18 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2026
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No