Information card for entry 1505234

Structure parameters

• Common name: 2-(4-bromophenyl)-5-(4-tert-butylphenyl)furan
• Formula: C20 H19 Br O
• Calculated formula: C20 H19 Br O
• SMILES: Brc1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(C)(C)C
• Title of publication: Room temperature zinc chloride-catalyzed cycloisomerization of Alk-3-yn-1-ones: synthesis of substituted furans.
• Authors of publication: Sniady, Adam; Durham, Audrey; Morreale, Marco S.; Wheeler, Kraig A.; Dembinski, Roman
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1175 - 1178
• a: 7.7441 ± 0.0005 Å
• b: 6.2696 ± 0.0005 Å
• c: 35.046 ± 0.003 Å
• α: 90°
• β: 92.327 ± 0.007°
• γ: 90°
• Cell volume: 1700.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No