Information card for entry 4025050

Structure parameters

• Formula: C12 H12 O
• Calculated formula: C12 H12 O
• SMILES: O=C(C)C(=C=C)c1cccc(c1)C
• 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: 7.5594 ± 0.0003 Å
• b: 13.6697 ± 0.0005 Å
• c: 9.4364 ± 0.0003 Å
• α: 90°
• β: 93.73 ± 0.001°
• γ: 90°
• Cell volume: 973.04 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No