Information card for entry 2209242

Structure parameters

• Common name: Hexamethoxyamentoflavone
• Chemical name: 5,7,4',5'',7'',4'''-hexamethoxy-3',8''-biflavone trihydrate
• Formula: C36 H36 O13
• Calculated formula: C36 H36 O13
• SMILES: o1c(c2ccc(OC)cc2)cc(=O)c2c1c(c(OC)cc2OC)c1c(OC)ccc(c1)c1oc2c(c(=O)c1)c(OC)cc(OC)c2.O.O.O
• Title of publication: Hexamethoxyamentoflavone trihydrate
• Authors of publication: Bauri, A. K.; Sabine, Foro; Lindner, Hans J.; Nayak, S. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2321 - o2323
• a: 10.275 ± 0.001 Å
• b: 11.398 ± 0.001 Å
• c: 15.068 ± 0.001 Å
• α: 91.95 ± 0.01°
• β: 91.13 ± 0.01°
• γ: 102.4 ± 0.01°
• Cell volume: 1721.9 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.3186
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes