Information card for entry 2212812

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-3-methyl-1-phenyl-1,7-dihydro-5H- furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one
• Formula: C22 H17 N3 O3
• Calculated formula: C22 H17 N3 O3
• SMILES: n1c2n(nc(c2c(c2C(=O)OCc12)c1ccc(OC)cc1)C)c1ccccc1
• Title of publication: 4-(4-Methoxyphenyl)-3-methyl-1-phenyl-1,7-dihydro-5<i>H</i>-furo[3,4-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5-one
• Authors of publication: Qian Wang; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1672 - o1673
• a: 11.48 ± 0.004 Å
• b: 20.913 ± 0.007 Å
• c: 7.524 ± 0.003 Å
• α: 90°
• β: 99.862 ± 0.006°
• γ: 90°
• Cell volume: 1779.7 ± 1.1 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: 0.1914
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes