Information card for entry 1504259

Structure parameters

• Formula: C19 H18 O5
• Calculated formula: C19 H18 O5
• SMILES: o1c(c(c2c1cc(OC)c(OC)c2)C(=O)OCC)c1ccccc1
• Title of publication: Oxidative aromatic C-O bond formation: synthesis of 3-functionalized benzo[b]furans by FeCl3-mediated ring closure of alpha-aryl ketones.
• Authors of publication: Liang, Zhidan; Hou, Weizhe; Du, Yunfei; Zhang, Yongliang; Pan, Yan; Mao, Deng; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4978 - 4981
• a: 9.5067 ± 0.0019 Å
• b: 19.416 ± 0.004 Å
• c: 17.54 ± 0.004 Å
• α: 90°
• β: 104.01 ± 0.03°
• γ: 90°
• Cell volume: 3141.3 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No