Information card for entry 1503858

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: o1nc(C)cc1c1cncnc1c1ccccc1
• Title of publication: An unprecedented approach to 4,5-disubstituted pyrimidine derivatives by a ZnCl(2)-catalyzed three-component coupling reaction.
• Authors of publication: Sasada, Toshiaki; Kobayashi, Fuminori; Sakai, Norio; Konakahara, Takeo
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2161 - 2164
• a: 5.613 ± 0.003 Å
• b: 9.682 ± 0.005 Å
• c: 21.629 ± 0.01 Å
• α: 90°
• β: 92.403 ± 0.008°
• γ: 90°
• Cell volume: 1174.4 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2184
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No