Information card for entry 4021667

Structure parameters

• Chemical name: 4-[6-(4-Methoxy-phenyl)-1-methyl-2,3-dihydro-1H-pyrrolo [2,3-b]pyridin-4-yl]-benzonitrile
• Formula: C22 H19 N3 O
• Calculated formula: C22 H19 N3 O
• SMILES: O(c1ccc(c2nc3N(CCc3c(c2)c2ccc(cc2)C#N)C)cc1)C
• Title of publication: Coupling-Isomerization-N,S-Ketene Acetal-Addition Sequences- A Three-Component Approach to Highly Fluorescent Pyrrolo[2,3-b]pyridines, [1,8]Naphthyridines, and Pyrido[2,3-b]azepines
• Authors of publication: Oana G. Schramm; Née Dediu; Thomas Oeser; Thomas J. J. Müller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3494 - 3500
• a: 11.4985 ± 0.0002 Å
• b: 8.2319 ± 0.0001 Å
• c: 19.1003 ± 0.0003 Å
• α: 90°
• β: 95.956 ± 0.001°
• γ: 90°
• Cell volume: 1798.17 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No