Information card for entry 2234504

Structure parameters

• Common name: 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate
• Chemical name: 5,6,7-trimethoxy-2-(7-methoxy-1,3-dihydro-2-benzofuran-5-yl)- 4<i>H</i>-chromen-4-one monohydrate
• Formula: C20 H20 O9
• Calculated formula: C20 H20 O9
• SMILES: o1c(cc(=O)c2c(OC)c(OC)c(OC)cc12)c1cc2OCOc2c(OC)c1.O
• Title of publication: 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate
• Authors of publication: Li, Hou-Jin; Zhou, Da-Lang; Xu, Ting-Juan; Lam, Chi-Keung; Lan, Wen-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1390
• a: 9.3014 ± 0.0017 Å
• b: 9.3146 ± 0.0017 Å
• c: 11.009 ± 0.002 Å
• α: 105.413 ± 0.003°
• β: 91.798 ± 0.003°
• γ: 100.985 ± 0.003°
• Cell volume: 899.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes