Information card for entry 2014353

Structure parameters

• Common name: Daphnoretin
• Chemical name: 7-Hydroxy-6-methoxy-2-oxo-2H-chromen-3-yl 2-oxo-2H-chromen-7-yl ether
• Formula: C19 H12 O7
• Calculated formula: C19 H12 O7
• SMILES: c1(ccc2ccc(=O)oc2c1)Oc1cc2cc(c(cc2oc1=O)O)OC
• Title of publication: 7-Hydroxy-6-methoxy-3-[(2-oxo-2<i>H</i>-1-benzopyran-7-yl)oxy]-2<i>H</i>-1-benzopyran-2-one
• Authors of publication: Tian-Zhu Zhang; Chun-Yan Wei; Guo-Hai Xu; Se-Won Park
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o86 - o88
• a: 7.659 ± 0.003 Å
• b: 13.872 ± 0.005 Å
• c: 16.479 ± 0.005 Å
• α: 113.175 ± 0.005°
• β: 99.171 ± 0.006°
• γ: 96.799 ± 0.005°
• Cell volume: 1557 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes