Information card for entry 4030675

Structure parameters

• Formula: C18 H16 Br N
• Calculated formula: C18 H16 Br N
• SMILES: N1[C@@H](c2ccccc2)[C@H]2CC=C[C@H]2c2c1c(Br)ccc2.N1[C@H](c2ccccc2)[C@@H]2CC=C[C@@H]2c2c1c(Br)ccc2
• 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: 9.666 ± 0.003 Å
• b: 9.8149 ± 0.0018 Å
• c: 15.315 ± 0.003 Å
• α: 90°
• β: 95.091 ± 0.019°
• γ: 90°
• Cell volume: 1447.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No