Information card for entry 2209546

Structure parameters

• Chemical name: 3-Hydroxy-5,7,4'-trimethoxyflavone monohydrate
• Formula: C18 H18 O7
• Calculated formula: C18 H18 O7
• SMILES: o1c(c(O)c(=O)c2c(OC)cc(OC)cc12)c1ccc(OC)cc1.O
• Title of publication: 3-Hydroxy-5,7,4'-trimethoxyflavone monohydrate from <i>Cucubalus baccifier</i> (L.)
• Authors of publication: Yu, Quan-Lin; Duan, Hong-Quan; Gao, Wen-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2910 - o2911
• a: 5.2764 ± 0.0011 Å
• b: 11.5152 ± 0.0018 Å
• c: 26.639 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1618.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes