Information card for entry 2208634

Structure parameters

• Chemical name: 3-(4-Methylphenyl)-2-(1-pyridyl)-3H-benzo[4,5]furo[3,2-d]pyrimidin-4-one
• Formula: C22 H21 N3 O2
• Calculated formula: C22 H21 N3 O2
• SMILES: C1CCCCN1c1nc2c(c(=O)n1c1ccc(cc1)C)oc1c2cccc1
• Title of publication: 3-(4-Methylphenyl)-2-(1-pyridyl)-3<i>H</i>-benzo[4,5]furo[3,2-<i>d</i>]pyrimidin-4-one
• Authors of publication: Yang-Gen Hu; Ai-Hua Zheng; Gui-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1457 - o1459
• a: 14.4774 ± 0.0012 Å
• b: 7.7044 ± 0.0007 Å
• c: 16.6859 ± 0.0015 Å
• α: 90°
• β: 97.754 ± 0.002°
• γ: 90°
• Cell volume: 1844.1 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes