Information card for entry 1556197

Structure parameters

• Common name: U-5 Dr Jun
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: N1C(c2ccc(cc2)C)=C(C(=O)N(c2ccccc2)C1=O)C
• Title of publication: An expedient and divergent tandem one-pot synthesis of pyrimidin-2,4-diones using the Blaise reaction intermediate.
• Authors of publication: Chun, Yu Sung; Xuan, Zi; Kim, Ju Hyun; Lee, Sang-gi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 3162 - 3165
• a: 11.1596 ± 0.0003 Å
• b: 9.7432 ± 0.0003 Å
• c: 13.8929 ± 0.0004 Å
• α: 90°
• β: 102.558 ± 0.001°
• γ: 90°
• Cell volume: 1474.44 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No