Information card for entry 7160113

Structure parameters

• Formula: C15 H12 Br0 Cl N O
• Calculated formula: C15 H12 Cl N O
• 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: 20.4024 ± 0.0011 Å
• b: 8.0914 ± 0.0004 Å
• c: 16.349 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2699 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No