Information card for entry 4030674

Structure parameters

• Formula: C18 H16 Br N
• Calculated formula: C18 H16 Br N
• SMILES: Brc1ccc2N[C@H](c3ccccc3)[C@@H]3CC=C[C@@H]3c2c1.Brc1ccc2N[C@@H](c3ccccc3)[C@H]3CC=C[C@H]3c2c1
• 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: 9.2639 ± 0.0017 Å
• b: 9.809 ± 0.002 Å
• c: 10.047 ± 0.002 Å
• α: 102.428 ± 0.015°
• β: 108.884 ± 0.014°
• γ: 114.342 ± 0.014°
• Cell volume: 719.8 ± 0.3 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: 0.0897
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No