Information card for entry 2104904

Structure parameters

• Common name: Quercetin monohydrate
• Chemical name: 2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate
• Formula: C15 H12 O8
• Calculated formula: C15 H12 O8
• SMILES: Oc1cc(c2oc3c(c(=O)c2O)c(O)cc(O)c3)ccc1O.O
• Title of publication: Structural analysis and multipole modelling of quercetin monohydrate ‒ a quantitative and comparative study
• Authors of publication: Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: 63 - 78
• a: 8.737 ± 0.001 Å
• b: 4.852 ± 0.001 Å
• c: 30.16 ± 0.001 Å
• α: 90°
• β: 95.52 ± 0.01°
• γ: 90°
• Cell volume: 1272.6 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections included in the refinement: 0.0274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes