Information card for entry 1508810

Structure parameters

• Formula: C20 H18 N2 O2
• Calculated formula: C20 H18 N2 O2
• SMILES: c1(=O)c(c(c2ccccc2)nc(/C(=C(c2ccccc2)\N)C)o1)C
• Title of publication: Cu(OAc)(2)-Catalyzed Tandem Blaise/Pinner-Type Reaction for One-Pot Synthesis of Pyrimidin-4-ones.
• Authors of publication: Chun, Yu Sung; Kim, Ju Hyun; Choi, Suh Young; Ko, Young Ok; Lee, Sang-Gi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6358 - 6361
• a: 8.936 ± 0.004 Å
• b: 7.703 ± 0.003 Å
• c: 23.997 ± 0.009 Å
• α: 90°
• β: 100.239 ± 0.007°
• γ: 90°
• Cell volume: 1625.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No