Information card for entry 2219783

Structure parameters

• Common name: Tectorigenin monohydrate
• Chemical name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one monohydrate
• Formula: C16 H14 O7
• Calculated formula: C16 H14 O7
• SMILES: Oc1cc2occ(c(=O)c2c(O)c1OC)c1ccc(O)cc1.O
• Title of publication: Tectorigenin monohydrate: an isoflavone from <i>Belamcanda chinensis</i>
• Authors of publication: Liu, Benguo; Ma, Yuxiang; Gao, Han; Wu, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2056
• a: 12.971 ± 0.003 Å
• b: 14.652 ± 0.003 Å
• c: 7.293 ± 0.0015 Å
• α: 90°
• β: 103.81 ± 0.03°
• γ: 90°
• Cell volume: 1346 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes