Information card for entry 7056960

Structure parameters

• Formula: C12 H10 Cl0.04 N2 O2
• Calculated formula: C12.75 H7.5 Cl0.75 N2.25 O0.75
• Title of publication: Copper-catalyzed cascade reaction: synthesis of pyrimido[4,5-b]quinolinones from 2-chloroquinoline-3-carbonitriles with (aryl)methanamines
• Authors of publication: Singh, Jay Bahadur; Mishra, Kalpana; Gupta, Tanu; Singh, Radhey M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3310
• a: 19.7298 ± 0.0007 Å
• b: 19.7298 ± 0.0007 Å
• c: 19.036 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6417.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No