Information card for entry 7108139

Structure parameters

• Formula: C29 H20 O3
• Calculated formula: C29 H20 O3
• SMILES: C(=O)(c1ccccc1)OC(=C\c1c(c2ccccc2)oc2c1cccc2)/c1ccccc1
• Title of publication: Preparation of functional benzofurans and indoles via chemoselective intramolecular Wittig reactions
• Authors of publication: Yu-Ting Lee; Yeong-Jiunn Jang; Siang-en Syu; Shu-Chi Chou; Chia-Jui Lee; Wenwei Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8135
• a: 8.2326 ± 0.001 Å
• b: 11.4464 ± 0.0015 Å
• c: 12.2568 ± 0.0014 Å
• α: 97.004 ± 0.008°
• β: 104.823 ± 0.007°
• γ: 103.45 ± 0.008°
• Cell volume: 1065.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No