Information card for entry 7153022

Structure parameters

• Formula: C30 H18 Br N O3
• Calculated formula: C30 H18 Br N O3
• SMILES: Brc1ccc(C(=O)Oc2ccccc2c2c(oc(c2C#N)c2ccccc2)c2ccccc2)cc1
• 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: 16.8022 ± 0.0002 Å
• b: 14.5818 ± 0.0002 Å
• c: 19.7887 ± 0.0003 Å
• α: 90°
• β: 93.414 ± 0.001°
• γ: 90°
• Cell volume: 4839.75 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No