Information card for entry 2203636

Structure parameters

• Common name: ammonium quercetin-5'-sulfonate formamide solvate
• Chemical name: ammonium 2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)benzenesulfonate formamide solvate
• Formula: C16 H16 N2 O11 S
• Calculated formula: C16 H16 N2 O11 S
• SMILES: [NH4+].o1c(c(O)c(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O=CN
• Title of publication: Ammonium quercetin-5'-sulfonate formamide solvate
• Authors of publication: Mazur, Liliana; Tokarska, Joanna; Koziol, Anna E.; Kopacz, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o779 - o781
• a: 7.878 ± 0.002 Å
• b: 10.584 ± 0.004 Å
• c: 11.184 ± 0.004 Å
• α: 68.25 ± 0.03°
• β: 86.54 ± 0.02°
• γ: 84.4 ± 0.02°
• Cell volume: 861.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes