Information card for entry 4027560

Structure parameters

• Formula: C17 H14 F6 N2
• Calculated formula: C17 H14 F6 N2
• SMILES: FC(F)(F)C1(N(Cc2nc(ccc2C1)c1ccccc1)C)C(F)(F)F
• Title of publication: Cyclobutene Ring-Opening of Bicyclo[4.2.0]octa-1,6-dienes: Access to CF3-Substituted 5,6,7,8-Tetrahydro-1,7-naphthyridines
• Authors of publication: Artur K. Mailyan; Alexander S. Peregudov; Pierre H. Dixneuf; Christian Bruneau; Sergey N. Osipov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8518 - 8526
• a: 12.7506 ± 0.001 Å
• b: 9.9723 ± 0.0008 Å
• c: 13.5743 ± 0.0011 Å
• α: 90°
• β: 116.398 ± 0.001°
• γ: 90°
• Cell volume: 1546 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No