Information card for entry 4029185

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: BrCC(=C\C(=O)C)/c1ccc(C#N)cc1
• Title of publication: γ-Halo-enones: A Method for their Synthesis from Arylacyl Halides and Their Application to the Preparation of Five-Membered Ring Heterocycles.
• Authors of publication: Lin, Mei-Huey; Huang, Yen-Chih; Kuo, Chung-Kai; Tsai, Chang-Hsien; Li, Yi-Syuan; Hu, Ting-Chia; Chuang, Tsung-Hsun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2751 - 2757
• a: 8.3861 ± 0.0014 Å
• b: 8.3872 ± 0.0014 Å
• c: 9.008 ± 0.0016 Å
• α: 95.574 ± 0.012°
• β: 100.912 ± 0.012°
• γ: 112.227 ± 0.011°
• Cell volume: 565.89 ± 0.18 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No