Information card for entry 7112464

Structure parameters

• Formula: C28 H22 N2 O4
• Calculated formula: C28 H22 N2 O4
• SMILES: c1(cccc2c1cccc2)C(=O)C(\Nc1ccccn1)=C(/C(=O)c1ccccc1)C(=O)OCC
• Title of publication: Auto-tandem catalysis: synthesis of 4H-pyrido[1,2-a]pyrimidin-4-ones via copper-catalyzed aza-Michael addition-aerobic dehydrogenation-intramolecular amidation.
• Authors of publication: Yang, Yan; Shu, Wen-Ming; Yu, Shang-Bo; Ni, Fan; Gao, Meng; Wu, An-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 17
• Pages of publication: 1729 - 1731
• a: 8.7681 ± 0.0013 Å
• b: 8.9732 ± 0.0014 Å
• c: 16.456 ± 0.003 Å
• α: 86.719 ± 0.002°
• β: 88.205 ± 0.002°
• γ: 64.921 ± 0.002°
• Cell volume: 1170.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108873
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No