Information card for entry 4030753

Structure parameters

• Formula: C12 H12 Br2 O
• Calculated formula: C12 H12 Br2 O
• SMILES: BrC(=C)/C=C(c1ccc(OC)cc1)\CBr
• Title of publication: Synthesis of Hexahydro-1H-isoindole Derivatives from Arylacyl Bromides via Homoallenic Bromohydrins.
• Authors of publication: Lin, Mei-Huey; Li, Yi-Syuan; Kuo, Chung-Kai; Chen, Chung-Hao; Huang, Yen-Chih; Liang, Kung-Yu; Chen, Yu-Chun; Tsai, Chang-Hsien; Chuang, Tsung-Hsun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2462 - 2466
• a: 13.9526 ± 0.0006 Å
• b: 5.4114 ± 0.0002 Å
• c: 16.5276 ± 0.0006 Å
• α: 90°
• β: 92.316 ± 0.003°
• γ: 90°
• Cell volume: 1246.87 ± 0.08 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No