Information card for entry 2216951

Structure parameters

• Chemical name: 3-Phenyl-2-(prop-2-ynyloxy)-1-benzofuro[3,2-d]pyrimidin-4(3H)-one
• Formula: C19 H12 N2 O3
• Calculated formula: C19 H12 N2 O3
• SMILES: c12ccccc1oc1c2nc(n(c1=O)c1ccccc1)OCC#C
• Title of publication: 3-Phenyl-2-(prop-2-ynyloxy)-1-benzofuro[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Yong-Nian Qu; Long-Rui Pan; Yang-Gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o137 - o137
• a: 12.6748 ± 0.0013 Å
• b: 7.1531 ± 0.0007 Å
• c: 17.5793 ± 0.0017 Å
• α: 90°
• β: 104.645 ± 0.002°
• γ: 90°
• Cell volume: 1542 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes