Information card for entry 4025049

Structure parameters

• Formula: C13 H13 Br O
• Calculated formula: C13 H13 Br O
• SMILES: BrC(=C)C1c2ccccc2CCCC1=O
• Title of publication: Studies on Electrophilic Reaction of Tertiary 2,3-Allenols with NBS in H2O or Aqueous MeCN: An Efficient Selective Synthesis of 2-Bromoallylic Ketones, 1,2-Allenyl Ketones, or 3-Bromo-2,5-dihydrofurans
• Authors of publication: Jing Li; Wangqing Kong; Yihua Yu; Chunling Fu; Shengming Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8733 - 8738
• a: 12.786 ± 0.0004 Å
• b: 6.0794 ± 0.0002 Å
• c: 14.2698 ± 0.0004 Å
• α: 90°
• β: 99.934 ± 0.002°
• γ: 90°
• Cell volume: 1092.58 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No