Information card for entry 4033472

Structure parameters

• Formula: C43 H30 F3 N O
• Calculated formula: C45 H30 F3 N O
• SMILES: c1(c(c(c(c2ccc3c(c12)c(cn3Cc1ccccc1)C(=O)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Weak Directing Group Steered Formal Oxidative [2+2+2]-Cyclization for Selective Benzannulation of Indoles.
• Authors of publication: Bettadapur, Kiran R.; Kapanaiah, Raja; Lanke, Veeranjaneyulu; Prabhu, Kandikere Ramaiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1810 - 1818
• a: 14.2573 ± 0.0013 Å
• b: 19.037 ± 0.002 Å
• c: 25.037 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6795.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2579
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No