Information card for entry 2239895

Structure parameters

• Chemical name: 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: O=c1c2ccccc2oc(c1O)c1cc(c(cc1)OC)OC
• Title of publication: Crystal structure of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Authors of publication: Yoo, Jin Sil; Lim, Yoongho; Koh, Dongsoo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o999 - o1000
• a: 8.2009 ± 0.0007 Å
• b: 9.2917 ± 0.0008 Å
• c: 18.2684 ± 0.0015 Å
• α: 90°
• β: 96.322 ± 0.002°
• γ: 90°
• Cell volume: 1383.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes