Information card for entry 7154440

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-1-phenyl-1<i>H</i>-pyrrolo[3,2-<i>b</i>]pyridine
• Formula: C20 H16 N2 O
• Calculated formula: C20 H16 N2 O
• SMILES: n1c2cc(n(c2ccc1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Facile synthesis of 4- and 7-azaindoles from the corresponding imines by palladium-catalyzed cascade C-C and C-N coupling.
• Authors of publication: Pham, Ngo Nghia; Dang, Thanh Tuan; Ngo, Ngoc Thang; Villinger, Alexander; Ehlers, Peter; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6047 - 6058
• a: 8.5374 ± 0.0002 Å
• b: 10.3276 ± 0.0002 Å
• c: 18.5918 ± 0.0003 Å
• α: 74.951 ± 0.001°
• β: 77.508 ± 0.001°
• γ: 84.49 ± 0.001°
• Cell volume: 1544.18 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No