Information card for entry 7154904

Structure parameters

• Formula: C25.5 H21 Cl2 N2 O3.5
• Calculated formula: C25.5 H21 Cl2 N2 O3.5
• SMILES: Clc1cc(Cl)cc2NC(=O)C(c12)\C(=C/Nc1ccc(OC)cc1)C(=O)c1ccccc1.O=C(C)C
• Title of publication: Gold-catalyzed chemo- and diastereoselective C(sp(2))-H functionalization of enaminones for the synthesis of pyrrolo[3,4-c]-quinolin-1-one derivatives.
• Authors of publication: Zhao, Yulei; Duan, Qizhao; Zhou, Yuanyuan; Yao, Qiyi; Li, Yanzhong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2177 - 2181
• a: 11.98 ± 0.003 Å
• b: 13.777 ± 0.003 Å
• c: 14.492 ± 0.003 Å
• α: 83.296 ± 0.005°
• β: 80.97 ± 0.005°
• γ: 87.489 ± 0.005°
• Cell volume: 2345.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No