Information card for entry 7056484

Structure parameters

• Chemical name: ethyl 6-methoxy-4-(phenylselanyl)quinoline-2-carboxylate
• Formula: C19 H17 N O3 Se
• Calculated formula: C19 H17 N O3 Se
• SMILES: c1(ccccc1)[Se]c1c2c(ccc(c2)OC)nc(c1)C(=O)OCC
• Title of publication: Ytterbium(III)-Catalyzed Three-Component Reactions: Synthesis of 4-Organoselenium-quinolines and Application in Copper-free Sonogashira Cross-coupling Reactions
• Authors of publication: Stefani, Helio A.; Oliveira, Isadora M.; Vaconcelos, Stanley N. S.; Barbeiro, Cristiane S.; Carita Correra, Thiago; Shamim, Anwar; Pimenta, Daniel C.; Caracelli, Ignez; Zukerman-Schpector, Julio; Manarin, Flavia G.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 9884 - 9888
• a: 9.1372 ± 0.0005 Å
• b: 10.2407 ± 0.0004 Å
• c: 10.3976 ± 0.0005 Å
• α: 69.466 ± 0.002°
• β: 80.191 ± 0.002°
• γ: 70.859 ± 0.002°
• Cell volume: 859.05 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No