Information card for entry 7130508

Structure parameters

• Formula: C17 H16 Br N
• Calculated formula: C17 H16 Br N
• Title of publication: Palladium-catalyzed oxidative C–H activation/annulation of N-alkylanilines with bromoalkynes: access to functionalized 3-bromoindoles
• Authors of publication: Fang, Songjia; Chen, Wenhao; Jiang, Huanfeng; Ma, Ruize; Wu, Wanqing
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.8179 ± 0.0011 Å
• b: 9.849 ± 0.0011 Å
• c: 17.496 ± 0.002 Å
• α: 74.38 ± 0.004°
• β: 87.105 ± 0.004°
• γ: 78.928 ± 0.003°
• Cell volume: 1436.1 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1324
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No