Information card for entry 2006998

Structure parameters

• Chemical name: 2-(2-hydroxy-3-methoxy-5-sulfo-phenyl)-4H-1-benzopyran-4-one trihydrate
• Formula: C16 H18 O10 S
• Calculated formula: C16 H18 O10 S
• SMILES: O1C(=CC(=[OH+])c2ccccc12)c1c(O)c(OC)cc(S(=O)(=O)[O-])c1.O.O.O
• Title of publication: 2'-Hydroxy-3'-methoxy-5'-flavonesulfonic Acid Trihydrate: a New Zwitterion
• Authors of publication: Wallet, Jean-Claude; Habsaoui, Amar; Gaydou, Emile M.; Molins, Elies; Miravitlles, Carlos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 247 - 249
• a: 8.665 ± 0.001 Å
• b: 12.503 ± 0.002 Å
• c: 16.306 ± 0.002 Å
• α: 90°
• β: 94.03 ± 0.01°
• γ: 90°
• Cell volume: 1762.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for significantly intense reflections: 0.944
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No