Information card for entry 1502233

Structure parameters

• Formula: C28 H21 N O2
• Calculated formula: C28 H21 N O2
• SMILES: C(=O)(c1ccccc1)Oc1c2ccccc2n(Cc2ccccc2)c1c1ccccc1
• Title of publication: Preparation of functional benzofurans, benzothiophenes, and indoles using ester, thioester, and amide via intramolecular Wittig reactions.
• Authors of publication: Syu, Siang-en; Lee, Yu-Ting; Jang, Yeong-Jiunn; Lin, Wenwei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2970 - 2973
• a: 14.7694 ± 0.0009 Å
• b: 9.5633 ± 0.0007 Å
• c: 17.9026 ± 0.0016 Å
• α: 90°
• β: 104.874 ± 0.003°
• γ: 90°
• Cell volume: 2443.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2267
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No