Information card for entry 4026836

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: c1(cc2c(cc(cc2o1)OC)OC)c1ccc(cc1)OC
• Title of publication: Regioselective Preparation of Benzo[b]furans from Phenols and α-Bromoketones
• Authors of publication: Leire Arias; Yosu Vara; Fernando P. Cossío
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 266 - 275
• a: 10.0851 ± 0.0004 Å
• b: 10.1437 ± 0.0003 Å
• c: 15.5003 ± 0.0007 Å
• α: 71.158 ± 0.004°
• β: 71.357 ± 0.004°
• γ: 87.168 ± 0.003°
• Cell volume: 1419.4 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1208
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No