Information card for entry 4030634

Structure parameters

• Formula: C28 H18 Br N O3
• Calculated formula: C28 H18 Br N O3
• SMILES: c1(ccc2c(c1)c(c(c1ccccc1)o2)N(C(=O)c1ccccc1)C(=O)c1ccccc1)Br
• Title of publication: Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans.
• Authors of publication: Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11567 - 11582
• a: 10.1637 ± 0.0018 Å
• b: 15.39 ± 0.003 Å
• c: 15.061 ± 0.003 Å
• α: 90°
• β: 107.319 ± 0.002°
• γ: 90°
• Cell volume: 2249 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No