Information card for entry 7154441

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-2-phenyl-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Formula: C20 H16 N2 O
• Calculated formula: C20 H16 N2 O
• SMILES: n1cccc2cc(n(c12)c1ccc(OC)cc1)c1ccccc1
• 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: 5.9896 ± 0.0001 Å
• b: 11.3423 ± 0.0002 Å
• c: 11.1347 ± 0.0002 Å
• α: 90°
• β: 96.311 ± 0.001°
• γ: 90°
• Cell volume: 751.86 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No