Information card for entry 7116938

Structure parameters

• Formula: C32 H26 N2 O
• Calculated formula: C32 H26 N2 O
• SMILES: O(c1ccc(c2cc(n3c(c(c4ccccc34)C)c2)c2cc(cnc2c2ccccc2)C)cc1)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: 9.9489 ± 0.0005 Å
• b: 17.1959 ± 0.0006 Å
• c: 14.4905 ± 0.0008 Å
• α: 90°
• β: 109.121 ± 0.006°
• γ: 90°
• Cell volume: 2342.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1082
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 2.317
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No