Information card for entry 2006862

Structure parameters

• Formula: C20 H16 O6
• Calculated formula: C20 H16 O6
• SMILES: o1c(cc(=O)c2ccccc12)c1ccc2OCC(Oc2c1)C(=O)OCC
• Title of publication: 2-(2-Ethoxycarbonyl-1,4-benzodioxan-7-yl)-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Özbey, Süheyla; Kendi, Engin; Göker, Hakan; Ertan, Rahmiye
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1981 - 1983
• a: 11.0244 ± 0.001 Å
• b: 7.5621 ± 0.001 Å
• c: 19.9172 ± 0.001 Å
• α: 90°
• β: 91.407 ± 0.004°
• γ: 90°
• Cell volume: 1659.9 ± 0.3 ų
• Cell temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No