Information card for entry 4030631

Structure parameters

• Formula: C27 H19 N O5
• Calculated formula: C27 H19 N O5
• SMILES: c1(c2ccccc2)nc(c2cc(ccc2OC(=O)c2ccccc2)OC)c(c2ccco2)o1
• 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: 8.4535 ± 0.0007 Å
• b: 9.2384 ± 0.0006 Å
• c: 14.6945 ± 0.0009 Å
• α: 76.924 ± 0.004°
• β: 81.781 ± 0.004°
• γ: 75.721 ± 0.004°
• Cell volume: 1078.68 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No