Information card for entry 7151770

Structure parameters

• Formula: C22 H15 Br O
• Calculated formula: C22 H15 Br O
• SMILES: c1(ccc(cc1)c1c(c2ccccc2)oc(c1)c1ccccc1)Br
• Title of publication: A facile approach to highly functional trisubstituted furans via intramolecular Wittig reactions.
• Authors of publication: Chen, Ko-Wei; Syu, Siang-en; Jang, Yeong-Jiunn; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2098 - 2106
• a: 7.7171 ± 0.0003 Å
• b: 12.5408 ± 0.0005 Å
• c: 17.2932 ± 0.0007 Å
• α: 90°
• β: 98.71 ± 0.002°
• γ: 90°
• Cell volume: 1654.31 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No