Information card for entry 1565180

Structure parameters

• Formula: C21 H18 Br N
• Calculated formula: C21 H18 Br N
• SMILES: Brc1ccc([C@H]2Nc3c(c4c([C@H]2C)cccc4)cccc3)cc1
• Title of publication: Asymmetric Synthesis of Dibenzo[b,d]azepines by Cu-Catalyzed Reductive or Borylative Cyclization
• Authors of publication: Rodríguez-Salamanca, Patricia; Martín de la Calle , Rocío; Rodríguez, Veronica; Merino, Pedro; Fernández, Rosario; Lassaletta, Jose M.; Hornillos, Valentín
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.543 ± 0.0007 Å
• b: 9.4062 ± 0.0007 Å
• c: 20.558 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No