Information card for entry 2216597

Structure parameters

• Chemical name: 3-Isopropyl-2-morpholinobenzofuro[3,2-d]pyrimidin-4(3H)-one
• Formula: C17 H19 N3 O3
• Calculated formula: C17 H19 N3 O3
• SMILES: C1CN(CCO1)c1n(c(=O)c2c(c3c(cccc3)o2)n1)C(C)C
• Title of publication: 3-Isopropyl-2-morpholinobenzofuro[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Yang-Gen Hu; Jun Hu; Hai-Tao Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4735 - o4735
• a: 14.6943 ± 0.0008 Å
• b: 8.7163 ± 0.0006 Å
• c: 12.8126 ± 0.001 Å
• α: 90°
• β: 107.656 ± 0.001°
• γ: 90°
• Cell volume: 1563.74 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes