Information card for entry 1513119

Structure parameters

• Chemical name: 5-(2,4-difluorophenyl)-1-methyl-2-phenyl-3-p-tolyl-1H-pyrrolo[2,3-b]pyridine
• Formula: C27 H20 F2 N2
• Calculated formula: C27 H20 F2 N2
• SMILES: c1c(cc2c(c(n(C)c2n1)c1ccccc1)c1ccc(cc1)C)c1ccc(cc1F)F
• Title of publication: Direct C-2 Arylation of 7-Azaindoles: Chemoselective Access to Multiarylated Derivatives
• Authors of publication: Kannaboina, Prakash; Anilkumar, K.; Aravinda, S.; Vishwakarma, Ram A.; Das, Parthasarathi
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5718
• a: 10.1525 ± 0.0016 Å
• b: 11.2182 ± 0.0019 Å
• c: 18.201 ± 0.004 Å
• α: 90°
• β: 90.051 ± 0.009°
• γ: 90°
• Cell volume: 2073 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No