Information card for entry 4021666

Structure parameters

• Chemical name: 4-[9-Methyl-2-(4-phenoxy-phenyl)-6,7,8,9-tetrahydro- 5H-pyrido[2,3-b]azepin-4-yl]-benzonitrile
• Formula: C29 H25 N3 O
• Calculated formula: C29 H25 N3 O
• SMILES: O(c1ccc(c2nc3N(CCCCc3c(c2)c2ccc(cc2)C#N)C)cc1)c1ccccc1
• 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: 11.253 ± 0.001 Å
• b: 39.851 ± 0.006 Å
• c: 20.366 ± 0.003 Å
• α: 90°
• β: 94.469 ± 0.003°
• γ: 90°
• Cell volume: 9105 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No