Information card for entry 7152271

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: O=c1cc(n(c2ncccc12)Cc1ccccc1)c1ccccc1
• Title of publication: Efficient [5 + 1]-strategy for the assembly of 1,8-naphthyridin-4(1H)-ones by domino amination/conjugate addition reactions of 1-(2-chloropyridin-3-yl)prop-2-yn-1-ones with amines.
• Authors of publication: Iaroshenko, Viktor O.; Knepper, Ingo; Zahid, Muhammad; Kuzora, Rene; Dudkin, Sergii; Villinger, Alexander; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 2955 - 2959
• a: 7.0872 ± 0.0002 Å
• b: 17.7874 ± 0.0005 Å
• c: 25.4096 ± 0.0006 Å
• α: 90°
• β: 91.485 ± 0.001°
• γ: 90°
• Cell volume: 3202.13 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No