Information card for entry 7112463

Structure parameters

• Formula: C22 H13 Cl N2 O3
• Calculated formula: C22 H13 Cl N2 O3
• SMILES: c1(ccc(cc1)Cl)C(=O)c1c(=O)n2c(cccc2)nc1C(=O)c1ccccc1
• 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: 9.3517 ± 0.0011 Å
• b: 21.188 ± 0.003 Å
• c: 10.1099 ± 0.0012 Å
• α: 90°
• β: 108.796 ± 0.002°
• γ: 90°
• Cell volume: 1896.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108872
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No