Information card for entry 2233222

Structure parameters

• Chemical name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one dihydrate
• Formula: C16 H18 O7
• Calculated formula: C16 H18 O7
• SMILES: O1[C@@H](CC(=O)c2c(O)cc(OC)cc12)c1ccc(O)cc1.O.O
• Title of publication: 4',5-Dihydroxy-7-methoxyflavanone dihydrate
• Authors of publication: Brito, Iván; Bórquez, Jorge; Simirgiotis, Mario; Cárdenas, Alejandro; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o32 - o33
• a: 5.0869 ± 0.001 Å
• b: 9.4622 ± 0.0019 Å
• c: 32.318 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes