Information card for entry 4030637

Structure parameters

• Formula: C26 H22 Cl N O3
• Calculated formula: C26 H22 Cl N O3
• SMILES: c1(ccc2c(c1)c(c(c1ccccc1)o2)N(C(=O)C(C)(C)C)C(=O)c1ccccc1)Cl
• 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: 8.5974 ± 0.0009 Å
• b: 19.016 ± 0.0017 Å
• c: 13.0707 ± 0.0013 Å
• α: 90°
• β: 90.944 ± 0.007°
• γ: 90°
• Cell volume: 2136.6 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.4385
• Weighted residual factors for all reflections included in the refinement: 0.4433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No