Information card for entry 4035502

Structure parameters

• Common name: 1,3-dimethylpyrimido[4,5-b]quinoline-2,4(1H,3H)-dione
• Chemical name: 1,3-dimethylpyrimido[4,5-b]quinoline-2,4(1H,3H)-dione
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: O=C1N(C(=O)N(c2nc3c(cc12)cccc3)C)C
• Title of publication: Synthesis of Pyrimidine Fused Quinolines by Ligand-Free Copper-Catalyzed Domino Reactions.
• Authors of publication: Panday, Anoop Kumar; Mishra, Richa; Jana, Asim; Parvin, Tasneem; Choudhury, Lokman H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3624 - 3632
• a: 8.4637 ± 0.0018 Å
• b: 10.759 ± 0.002 Å
• c: 12.736 ± 0.002 Å
• α: 81.726 ± 0.006°
• β: 82.755 ± 0.006°
• γ: 79.692 ± 0.006°
• Cell volume: 1123.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No