Information card for entry 4026837

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: c1c(c2c(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: 7.2747 ± 0.0005 Å
• b: 8.8758 ± 0.0005 Å
• c: 11.9601 ± 0.0009 Å
• α: 109.342 ± 0.006°
• β: 105.211 ± 0.006°
• γ: 92.871 ± 0.005°
• Cell volume: 695.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No