Information card for entry 1508809

Structure parameters

• Formula: C24 H18 N2 O
• Calculated formula: C24 H18 N2 O
• SMILES: c1(=O)c(c(c2ccccc2)nc(c2ccccc2)[nH]1)C(=C)c1ccccc1
• 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: 6.713 ± 0.004 Å
• b: 20.949 ± 0.011 Å
• c: 13.223 ± 0.007 Å
• α: 90°
• β: 100.98 ± 0.009°
• γ: 90°
• Cell volume: 1825.5 ± 1.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No