Information card for entry 2211072

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: Cc1ccc(cc1)Oc1n(c(=O)c2c(c3c(cccc3)o2)n1)CCCC
• Title of publication: 3-<i>n</i>-Butyl-2-(4-methylphenoxy)-3<i>H</i>-benzo[4,5]furo[3,2-<i>d</i>]pyrimidin-4-one
• Authors of publication: Yang-Gen Hu; Jun Zhu; Ai-Hua Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4904 - o4905
• a: 9.0852 ± 0.0008 Å
• b: 9.6504 ± 0.0009 Å
• c: 10.3936 ± 0.0009 Å
• α: 99.56 ± 0.001°
• β: 99.42 ± 0.002°
• γ: 92.042 ± 0.002°
• Cell volume: 884.64 ± 0.14 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes