Information card for entry 2205422

Structure parameters

• Chemical name: (5,6-Dihydroxy-2-methyl-1-benzofuran-3-yl) phenyl ketone
• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: Oc1cc2c(oc(c2C(=O)c2ccccc2)C)cc1O
• Title of publication: (5,6-Dihydroxy-2-methyl-1-benzofuran-3-yl) phenyl ketone
• Authors of publication: Pei, Li-Xi; Bu, Xian-Zhang; Gu, Lian-Quan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1081 - o1082
• a: 6.7936 ± 0.0009 Å
• b: 16.988 ± 0.002 Å
• c: 21.515 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes