Information card for entry 4026427

Structure parameters

• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: N1(C(=O)c2c([nH]c(c2c2ccccc2)C(=O)OCC)c2ccccc12)C
• Title of publication: Copper-Catalyzed Tandem Reaction of Isocyanides with N-(2-Haloaryl)propiolamides for the Synthesis of Pyrrolo[3,2-c]quinolin-4-ones
• Authors of publication: Fengtao Zhou; Jianguang Liu; Ke Ding; Jinsong Liu; Qian Cai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5346 - 5353
• a: 11.5823 ± 0.0005 Å
• b: 10.0172 ± 0.0005 Å
• c: 14.9684 ± 0.0005 Å
• α: 90°
• β: 99.262 ± 0.004°
• γ: 90°
• Cell volume: 1714.03 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No