Information card for entry 4031003

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: c12ccccc1c(c(c1ccc(cc1)OC)n2C(=O)OC(C)(C)C)C#N
• 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: 9.982 ± 0.002 Å
• b: 10.135 ± 0.002 Å
• c: 11.35 ± 0.002 Å
• α: 64.99 ± 0.03°
• β: 67.67 ± 0.03°
• γ: 88.86 ± 0.03°
• Cell volume: 948.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No