Information card for entry 4031002

Structure parameters

• Formula: C31 H30 N2 O2
• Calculated formula: C31 H30 N2 O2
• SMILES: c1(c(cc2c(n(c3c2cccc3)C(=O)OC(C)(C)C)n1)Cc1ccccc1)CCc1ccccc1
• Title of publication: Selective Access to 3-Cyano-1H-indoles, 9H-Pyrimido[4,5-b]indoles, or 9H-Pyrido[2,3-b]indoles through Copper-Catalyzed One-Pot Multicomponent Cascade Reactions.
• Authors of publication: Li, Bin; Guo, Shenghai; Zhang, Ju; Zhang, Xinying; Fan, Xuesen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5444 - 5456
• a: 24.847 ± 0.003 Å
• b: 8.6971 ± 0.001 Å
• c: 25.52 ± 0.003 Å
• α: 90°
• β: 111.133 ± 0.002°
• γ: 90°
• Cell volume: 5143.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No