Information card for entry 1503859

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=CNC(c1ccccc1)=Cc1nc2c(cccc2)cc1
• 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: 12.38 ± 0.004 Å
• b: 7.301 ± 0.003 Å
• c: 15.108 ± 0.005 Å
• α: 90°
• β: 98.533 ± 0.007°
• γ: 90°
• Cell volume: 1350.4 ± 0.8 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 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: 0.1049
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No