Information card for entry 4030673

Structure parameters

• Formula: C18 H16 F N
• Calculated formula: C18 H16 F N
• SMILES: Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]23)cc1.Fc1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]23)cc1
• Title of publication: From nitrobenzenes to substituted tetrahydroquinolines in a single step by a domino reduction/imine formation/aza-diels-alder reaction.
• Authors of publication: Imrich, Hans-Georg; Conrad, Jürgen; Bubrin, Denis; Beifuss, Uwe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2319 - 2332
• a: 8.7186 ± 0.001 Å
• b: 9.7432 ± 0.0011 Å
• c: 9.7497 ± 0.0015 Å
• α: 110.309 ± 0.009°
• β: 99.085 ± 0.01°
• γ: 112.934 ± 0.009°
• Cell volume: 672.86 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No