Information card for entry 1501795

Structure parameters

• Formula: C21 H16 N2 O8
• Calculated formula: C21 H16 N2 O8
• SMILES: Oc1cc(c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O)O.O=C(c1ccncc1)N
• Title of publication: Cocrystals of quercetin with improved solubility and oral bioavailability.
• Authors of publication: Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2011
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1867 - 1876
• a: 4.978 ± 0.001 Å
• b: 12.636 ± 0.003 Å
• c: 15.571 ± 0.003 Å
• α: 110.53 ± 0.03°
• β: 97.63 ± 0.03°
• γ: 99.39 ± 0.03°
• Cell volume: 885.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No