Information card for entry 7160114

Structure parameters

• Formula: C24 H18 Br2 N2 O2
• Calculated formula: C24 H18 Br2 N2 O2
• Title of publication: Catalyst-free reactions of anilines with β-chloroenones: synthesis of α-chloroenaminones and 1,4-benzodiazepines.
• Authors of publication: Suresh, Sundaram; Palla, Sowndarya; Chung, Dai-Ru; Chien, Hung-Sheng; Du, Bo-Xun; Shinde, Jivan; Kavala, Veerababurao; Yao, Ching-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 32.4571 ± 0.0015 Å
• b: 13.4666 ± 0.0005 Å
• c: 11.2783 ± 0.0005 Å
• α: 90°
• β: 110.33°
• γ: 90°
• Cell volume: 4622.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No