Information card for entry 2212813

Structure parameters

• Chemical name: 3-Methyl-1,4-diphenyl-1H,5H,7H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one
• Formula: C21 H15 N3 O2
• Calculated formula: C21 H15 N3 O2
• SMILES: n1c2n(nc(c2c(c2C(=O)OCc12)c1ccccc1)C)c1ccccc1
• Title of publication: 3-Methyl-1,4-diphenyl-1<i>H</i>,5<i>H</i>,7<i>H</i>-furo[3,4-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5-one
• Authors of publication: Dong-Qin Chen; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1777 - o1778
• a: 7.067 ± 0.004 Å
• b: 22.4393 ± 0.0012 Å
• c: 10.871 ± 0.005 Å
• α: 90°
• β: 104.909 ± 0.009°
• γ: 90°
• Cell volume: 1665.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1903
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes