Information card for entry 7153024

Structure parameters

• Formula: C28 H22 Br N O3
• Calculated formula: C28 H22 Br N O3
• Title of publication: Chemoselective synthesis of tetrasubstituted furans via intramolecular Wittig reactions: mechanism and theoretical analysis.
• Authors of publication: Lee, Yu-Ting; Lee, Yen-Te; Lee, Chia-Jui; Sheu, Chia-Ning; Lin, Bo-Yu; Wang, Jeng-Han; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 5156 - 5161
• a: 12.4196 ± 0.0015 Å
• b: 13.915 ± 0.002 Å
• c: 17.027 ± 0.002 Å
• α: 67.414 ± 0.012°
• β: 89.449 ± 0.009°
• γ: 67.009 ± 0.008°
• Cell volume: 2466.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2041
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No