Information card for entry 7152276

Structure parameters

• Formula: C27 H24 Cl N3 O2
• Calculated formula: C27 H24 Cl N3 O2
• SMILES: Clc1n(nc(c1C(=O)\C=C(/NCc1ccc(OC)cc1)c1ccccc1)C)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: 9.987 ± 0.0004 Å
• b: 10.6502 ± 0.0004 Å
• c: 11.9022 ± 0.0005 Å
• α: 94.557 ± 0.002°
• β: 114.488 ± 0.002°
• γ: 93.883 ± 0.002°
• Cell volume: 1141.35 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No