Information card for entry 7153025

Structure parameters

• Formula: C36 H22 Br2 O4
• Calculated formula: C36 H22 Br2 O4
• SMILES: c1(ccc(cc1)c1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)c1ccccc1OC(=O)c1ccc(cc1)Br)Br
• 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: 16.6326 ± 0.0007 Å
• b: 18.9665 ± 0.0008 Å
• c: 9.2524 ± 0.0004 Å
• α: 90°
• β: 97.506 ± 0.002°
• γ: 90°
• Cell volume: 2893.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No