Information card for entry 2015748

Structure parameters

• Common name: 6-hydroxybiochanin A monohydrate
• Chemical name: 4'-methoxy-5,6,7-trihydroxyisoflavone monohydrate
• Formula: C16 H14 O7
• Calculated formula: C16 H14 O7
• SMILES: Oc1c(O)c(O)cc2occ(c(=O)c12)c1ccc(OC)cc1.O
• Title of publication: Hydrogen bonding and π‒π stacking in 6-hydroxybiochanin A monohydrate
• Authors of publication: Zun-Ting Zhang; Yan-Chang Wang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o51 - o53
• a: 3.7734 ± 0.0005 Å
• b: 30.03 ± 0.004 Å
• c: 12.075 ± 0.0016 Å
• α: 90°
• β: 93.894 ± 0.002°
• γ: 90°
• Cell volume: 1365.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes