Information card for entry 4021668

Structure parameters

• Chemical name: 6-(4-Methoxy-phenyl)-1-methyl-4-pyrimidin-2-yl-2,3-1H-pyrrolo[2,3-b]pyrimidine
• Formula: C19 H18 N4 O
• Calculated formula: C19 H18 N4 O
• SMILES: O(c1ccc(c2nc3N(CCc3c(c2)c2ncccn2)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: 6.9223 ± 0.0004 Å
• b: 11.9648 ± 0.0007 Å
• c: 18.529 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1013
• 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