Information card for entry 2207891

Structure parameters

• Chemical name: 2-Diethylamino-3-(3-methylphenyl)-1-benzofuro[3,2-d]pyrimidin-4(3H)-one
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: c12ccccc1oc1c2nc(n(c1=O)c1cccc(c1)C)N(CC)CC
• Title of publication: 2-Diethylamino-3-(3-methylphenyl)-1-benzofuro[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Ming-Guo Liu; Ju-Zhen Yuan; Yang-Gen Hu; Sheng-Zhen Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o147 - o149
• a: 16.164 ± 0.002 Å
• b: 7.0063 ± 0.0009 Å
• c: 17.627 ± 0.002 Å
• α: 90°
• β: 113.685 ± 0.002°
• γ: 90°
• Cell volume: 1828.1 ± 0.4 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: 0.1148
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes