Information card for entry 4021670

Structure parameters

• Chemical name: 2-(4-Methoxy-phenyl)-9-methyl-4-pyridin-2-yl-6,7,8,9- tetrahydro-5H-pyrido[2,3-b]azepine
• Formula: C22 H23 N3 O
• Calculated formula: C22 H23 N3 O
• SMILES: c12c(N(CCCC1)C)nc(cc2c1ccccn1)c1ccc(cc1)OC
• 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: 8.9544 ± 0.0006 Å
• b: 10.4943 ± 0.0007 Å
• c: 11.4673 ± 0.0009 Å
• α: 66.502 ± 0.002°
• β: 71.853 ± 0.002°
• γ: 67.098 ± 0.002°
• Cell volume: 894.61 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No