Information card for entry 7116935

Structure parameters

• Formula: C42 H30 N2
• Calculated formula: C42 H30 N2
• SMILES: c1c(c2c(c3ccc(c4ccccc4)cc3)nccc2)n2c(cc1c1ccc(c3ccccc3)cc1)c(c1ccccc21)C
• Title of publication: Rh/Cu-catalyzed multiple C-H, C-C, and C-N bond cleavage: facile synthesis of pyrido[2,1-a]indoles from 1-(pyridin-2-yl)-1H-indoles and gamma-substituted propargyl alcohols
• Authors of publication: Ting Li; Zhen Wang; Mingliang Zhang; Hui-Jun Zhang; Ting-Bin Wen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6777
• a: 11.0719 ± 0.001 Å
• b: 11.9763 ± 0.0011 Å
• c: 12.7664 ± 0.0009 Å
• α: 95.06 ± 0.007°
• β: 92.632 ± 0.006°
• γ: 117.362 ± 0.009°
• Cell volume: 1490.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No