Information card for entry 7151771

Structure parameters

• Formula: C23 H14 Br N O
• Calculated formula: C23 H14 Br N O
• SMILES: Brc1ccccc1c1cc(c(c2ccccc2)o1)c1ccc(C#N)cc1
• 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: 8.4569 ± 0.0002 Å
• b: 21.6536 ± 0.0007 Å
• c: 10.4183 ± 0.0003 Å
• α: 90°
• β: 111.158 ± 0.002°
• γ: 90°
• Cell volume: 1779.21 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No