Information card for entry 7122911

Structure parameters

• Formula: C21 H20 Br N O3
• Calculated formula: C21 H20 Br N O3
• Title of publication: Catalyst-Controlled Cascade Synthesis of Bridged Bicyclic Tetrahydrobenz[b]azepine-4-ones
• Authors of publication: Kroc, Michelle A.; Markiewicz, Maciej; Pace, Wiktoria H.; Wink, Donald; Anderson, Laura
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 30.809 ± 0.002 Å
• b: 7.0596 ± 0.0005 Å
• c: 18.542 ± 0.0014 Å
• α: 90°
• β: 110.172 ± 0.002°
• γ: 90°
• Cell volume: 3785.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 2.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No