Information card for entry 2237098

Structure parameters

• Chemical name: 5-Methoxy-2-benzofuran-1(3<i>H</i>)-one
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: COc1ccc2c(c1)COC2=O
• Title of publication: 5-Methoxy-2-benzofuran-1(3<i>H</i>)-one
• Authors of publication: Paixão, Drielly A.; Guilardi, Silvana; Pereira, Jorge L.; Teixeira, Róbson R.; Arantes, Júnior F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3288
• a: 8.1819 ± 0.0009 Å
• b: 10.4285 ± 0.0018 Å
• c: 9.2965 ± 0.0009 Å
• α: 90°
• β: 99.962 ± 0.008°
• γ: 90°
• Cell volume: 781.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes