Information card for entry 4503283

Structure parameters

• Common name: [3][4]
• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: C1(CC(=O)c2c(cc(cc2O1)[O-])O)c1ccc(cc1)O.C1C[NH+]2CCN1CC2
• Title of publication: Assembling Extended Structures with Flavonoids
• Authors of publication: Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2765
• a: 10.551 ± 0.003 Å
• b: 17.532 ± 0.003 Å
• c: 11.5 ± 0.003 Å
• α: 90°
• β: 116.49 ± 0.03°
• γ: 90°
• Cell volume: 1903.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No